PDB_ID	PUBMED_CID	STRUCTURE TITLE	DEPOSITION DATE	RELEASE DATE	AUTHORS	TITLE	JOURNAL	YEAR	VOLUME	FIRST PAGE	LAST PAGE
1A9X		CARBAMOYL PHOSPHATE SYNTHETASE: CAUGHT IN THE ACT OF GLUTAMINE HYDROLYSIS	1998-04-14	1998-10-21	Thoden, J.B.,Miran, S.G.,Phillips, J.C.,Howard, A.J.,Raushel, F.M.,Holden, H.M.	Carbamoyl phosphate synthetase: caught in the act of glutamine hydrolysis.	Biochemistry	1998	37	8825	8831
4EUG	10508390	Crystallographic and Enzymatic Studies of an Active Site Variant H187Q of Escherichia Coli Uracil DNA Glycosylase: Crystal Structures of Mutant H187Q and its Uracil Complex	1998-12-27	1999-07-23	Drohat, A.C.,Xiao, G.,Tordova, M.,Jagadeesh, J.,Pankiewicz, K.W.,Watanabe, K.A.,Gilliland, G.L.,Stivers, J.T.	Heteronuclear NMR and crystallographic studies of wild-type and H187Q Escherichia coli uracil DNA glycosylase: electrophilic catalysis of uracil expulsion by a neutral histidine 187.	Biochemistry	1999	38	11876	11886
1QU9	10595546	1.2 A CRYSTAL STRUCTURE OF YJGF GENE PRODUCT FROM E. COLI	1999-07-07	1999-12-01	Volz, K.	A test case for structure-based functional assignment: the 1.2 A crystal structure of the yjgF gene product from Escherichia coli	Protein Sci.	1999	8	2428	2437
1FAK		HUMAN TISSUE FACTOR COMPLEXED WITH COAGULATION FACTOR VIIA INHIBITED WITH A BPTI-MUTANT	1998-12-28	1999-12-03	Zhang, E.,St Charles, R.,Tulinsky, A.	Structure of extracellular tissue factor complexed with factor VIIa inhibited with a BPTI mutant.	J.Mol.Biol.	1999	285	2089	2104
4NOS	10074942	HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE WITH INHIBITOR	1999-02-03	2000-02-04	Fischmann, T.O.,Hruza, A.,Niu, X.D.,Fossetta, J.D.,Lunn, C.A.,Dolphin, E.,Prongay, A.J.,Reichert, P.,Lundell, D.J.,Narula, S.K.,Weber, P.C.	Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation.	Nat.Struct.Biol.	1999	6	233	242
1D2I	10655616	CRYSTAL STRUCTURE OF RESTRICTION ENDONUCLEASE BGLII COMPLEXED WITH DNA 16-MER	1999-09-23	2000-02-21	Lukacs, C.M.,Kucera, R.,Schildkraut, I.,Aggarwal, A.K.	Understanding the immutability of restriction enzymes: crystal structure of BglII and its DNA substrate at 1.5 A resolution.	Nat.Struct.Biol.	2000	7	134	140
2GWX	10198642	MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS	1999-03-11	2000-03-11	Xu, H.E.,Lambert, M.H.,Montana, V.G.,Parks, D.J.,Blanchard, S.G.,Brown, P.J.,Sternbach, D.D.,Lehmann, J.M.,Wisely, G.B.,Willson, T.M.,Kliewer, S.A.,Milburn, M.V.	Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.	Mol.Cell	1999	3	397	403
1GWX	10198642	MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS	1999-03-17	2000-03-17	Xu, H.E.,Lambert, M.H.,Montana, V.G.,Parks, D.J.,Blanchard, S.G.,Brown, P.J.,Sternbach, D.D.,Lehmann, J.M.,Wisely, G.B.,Willson, T.M.,Kliewer, S.A.,Milburn, M.V.	Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.	Mol.Cell	1999	3	397	403
3GWX	10198642	MOLECULAR RECOGNITION OF FATTY ACIDS BY PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS	1999-04-26	2000-04-26	Xu, H.E.,Lambert, M.H.,Montana, V.G.,Parks, D.J.,Blanchard, S.G.,Brown, P.J.,Sternbach, D.D.,Lehmann, J.M.,Wisely, G.B.,Willson, T.M.,Kliewer, S.A.,Milburn, M.V.	Molecular recognition of fatty acids by peroxisome proliferator-activated receptors.	Mol.Cell	1999	3	397	403
1DBF	10818343	CHORISMATE MUTASE FROM BACILLUS SUBTILIS AT 1.30 ANGSTROM	1999-11-02	2000-06-07	Ladner, J.E.,Reddy, P.,Davis, A.,Tordova, M.,Howard, A.J.,Gilliland, G.L.	The 1.30 A resolution structure of the Bacillus subtilis chorismate mutase catalytic homotrimer.	Acta Crystallogr.,Sect.D	2000	56	673	683
1QE0	10493797	CRYSTAL STRUCTURE OF APO S. AUREUS HISTIDYL-TRNA SYNTHETASE	1999-07-12	2000-07-12	Qiu, X.,Janson, C.A.,Blackburn, M.N.,Chhohan, I.K.,Hibbs, M.,Abdel-Meguid, S.S.	Cooperative structural dynamics and a novel fidelity mechanism in histidyl-tRNA synthetases.	Biochemistry	1999	38	12296	12304
1F0J	10846163	CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B	2000-05-16	2000-07-26	Xu, R.X.,Hassell, A.M.,Vanderwall, D.,Lambert, M.H.,Holmes, W.D.,Luther, M.A.,Rocque, W.J.,Milburn, M.V.,Zhao, Y.,Ke, H.,Nolte, R.T.	Atomic structure of PDE4: insights into phosphodiesterase mechanism and specificity.	Science	2000	288	1822	1825
1QKK	11344129	Crystal structure of the receiver domain and linker region of DctD from Sinorhizobium meliloti	1999-07-23	2000-07-30	Meyer, M.G.,Park, S.,Zeringue, L.,Staley, M.,Mckinstry, M.,Kaufman, R.I.,Zhang, H.,Yan, D.,Yennawar, N.,Farber, G.K.,Nixon, B.T.	A Dimeric Two-Component Receiver Domain Inhibits the Sigma54-Dependent ATPase in Dctd	Faseb J.	2001	15	1326	0
1ET1	10837469	CRYSTAL STRUCTURE OF HUMAN PARATHYROID HORMONE 1-34 AT 0.9 A RESOLUTION	2000-04-12	2000-09-06	Jin, L.,Briggs, S.L.,Chandrasekhar, S.,Chirgadze, N.Y.,Clawson, D.K.,Schevitz, R.W.,Smiley, D.L.,Tashjian, A.H.,Zhang, F.	Crystal structure of human parathyroid hormone 1-34 at 0.9-A resolution.	J.Biol.Chem.	2000	275	27238	27244
1QTN	10508785	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE	1999-06-28	2000-09-20	Watt, W.,Koeplinger, K.A.,Mildner, A.M.,Heinrikson, R.L.,Tomasselli, A.G.,Watenpaugh, K.D.	The atomic-resolution structure of human caspase-8, a key activator of apoptosis.	Structure Fold.Des.	1999	7	1135	1143
1D7X	10639284	CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A MODIFIED PROLINE SCAFFOLD BASED INHIBITOR.	1999-10-20	2000-10-23	Cheng, M.,De, B.,Almstead, N.G.,Pikul, S.,Dowty, M.E.,Dietsch, C.R.,Dunaway, C.M.,Gu, F.,Hsieh, L.C.,Janusz, M.J.,Taiwo, Y.O.,Natchus, M.G.,Hudlicky, T.,Mandel, M.	Design, synthesis, and biological evaluation of matrix metalloproteinase inhibitors derived from a modified proline scaffold.	J.Med.Chem.	1999	42	5426	5436
1GG4	11090285	CRYSTAL STRUCTURE OF ESCHERICHIA COLI UDPMURNAC-TRIPEPTIDE D-ALANYL-D-ALANINE-ADDING ENZYME (MURF) AT 2.3 ANGSTROM RESOLUTION	2000-07-12	2000-12-20	Yan, Y.,Munshi, S.,Leiting, B.,Anderson, M.S.,Chrzas, J.,Chen, Z.	Crystal structure of Escherichia coli UDPMurNAc-tripeptide d-alanyl-d-alanine-adding enzyme (MurF) at 2.3 A resolution.	J.Mol.Biol.	2000	304	435	445
1C6V	10669606	SIV INTEGRASE (CATALYTIC DOMAIN + DNA BIDING DOMAIN COMPRISING RESIDUES 50-293) MUTANT WITH PHE 185 REPLACED BY HIS (F185H)	1999-12-21	2000-12-27	Chen, Z.,Yan, Y.,Munshi, S.,Li, Y.,Zugay-Murphy, J.,Xu, B.,Witmer, M.,Felock, P.,Wolfe, A.,Sardana, V.,Emini, E.A.,Hazuda, D.,Kuo, L.C.	X-ray structure of simian immunodeficiency virus integrase containing the core and C-terminal domain (residues 50-293)--an initial glance of the viral DNA binding platform.	J.Mol.Biol.	2000	296	521	533
1HN9	10593943	CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III	2000-12-07	2000-12-27	Qiu, X.,Janson, C.A.,Konstantinidis, A.K.,Nwagwu, S.,Silverman, C.,Smith, W.W.,Khandekar, S.,Lonsdale, J.,Abdel-Meguid, S.S.	Crystal structure of beta-ketoacyl-acyl carrier protein synthase III. A key condensing enzyme in bacterial fatty acid biosynthesis.	J.Biol.Chem.	1999	274	36465	36471
1HND	11243824	CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III-COA COMPLEX	2000-12-07	2000-12-27	Qiu, X.,Janson, C.A.,Smith, W.W.,Head, M.,Lonsdale, J.,Konstantinidis, A.K.	Refined structures of beta-ketoacyl-acyl carrier protein synthase III.	J.Mol.Biol.	2001	307	341	356
1HNJ	11243824	CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III + MALONYL-COA	2000-12-07	2000-12-27	Qiu, X.,Janson, C.A.,Smith, W.W.,Head, M.,Lonsdale, J.,Konstantinidis, A.K.	Refined structures of beta-ketoacyl-acyl carrier protein synthase III.	J.Mol.Biol.	2001	307	341	356
1HNK	11243824	CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III, APO TETRAGONAL FORM	2000-12-07	2000-12-27	Qiu, X.,Janson, C.A.,Smith, W.W.,Head, M.,Lonsdale, J.,Konstantinidis, A.K.	Refined structures of beta-ketoacyl-acyl carrier protein synthase III.	J.Mol.Biol.	2001	307	341	356
1FVV	11141566	THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX WITH AN OXINDOLE INHIBITOR	2000-09-20	2001-01-17	Davis, S.T.,Benson, B.G.,Bramson, H.N.,Chapman, D.E.,Dickerson, S.H.,Dold, K.M.,Eberwein, D.J.,Edelstein, M.,Frye, S.V.,Gampe Jr, R.T.,Griffin, R.J.,Harris, P.A.,Hassell, A.M.,Holmes, W.D.,Hunter, R.N.,Knick, V.B.,Lackey, K.,Lovejoy, B.,Luzzio, M.J.,Murray, D.,Parker, P.,Rocque, W.J.,Shewchuk, L.,Veal, J.M.,Walker, D.H.,Kuyper, L.F.	Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors.	Science	2001	291	134	137
1FM6	10882139	THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETERODIMER OF THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESPECTIVELY BOUND WITH 9-CIS RETINOIC ACID AND ROSIGLITAZONE AND CO-ACTIVATOR PEPTIDES.	2000-08-16	2001-02-16	Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Miller, A.B.,Bledsoe, R.K.,Milburn, M.V.,Kliewer, S.A.,Willson, T.M.,Xu, H.E.	Asymmetry in the PPARgamma/RXRalpha crystal structure reveals the molecular basis of heterodimerization among nuclear receptors.	Mol.Cell	2000	5	545	555
1FM9	10882139	THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETERODIMER OF THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESPECTIVELY BOUND WITH 9-CIS RETINOIC ACID AND GI262570 AND CO-ACTIVATOR PEPTIDES.	2000-08-16	2001-02-16	Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Miller, A.B.,Bledsoe, R.K.,Milburn, M.V.,Kliewer, S.A.,Willson, T.M.,Xu, H.E.	Asymmetry in the PPARgamma/RXRalpha crystal structure reveals the molecular basis of heterodimerization among nuclear receptors.	Mol.Cell	2000	5	545	555
1EL4	11152120	STRUCTURE OF THE CALCIUM-REGULATED PHOTOPROTEIN OBELIN DETERMINED BY SULFUR SAS	2000-03-13	2001-03-13	Liu, Z.J.,Vysotski, E.S.,Chen, C.J.,Rose, J.P.,Lee, J.,Wang, B.C.	Structure of the Ca2+-regulated photoprotein obelin at 1.7 A resolution determined directly from its sulfur substructure.	Protein Sci.	2000	9	2085	2093
1HSK	11327854	CRYSTAL STRUCTURE OF S. AUREUS MURB	2000-12-27	2001-03-14	Benson, T.E.,Harris, M.S.,Choi, G.H.,Cialdella, J.I.,Herberg, J.T.,Martin Jr., J.P.,Baldwin, E.T.	A structural variation for MurB: X-ray crystal structure of Staphylococcus aureus UDP-N-acetylenolpyruvylglucosamine reductase (MurB).	Biochemistry	2001	40	2340	2350
1I37	11320241	CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN COMPLEX WITH DIHYDROTESTOSTERONE	2001-02-13	2001-03-21	Sack, J.S.,Kish, K.F.,Wang, C.,Attar, R.M.,Kiefer, S.E.,An, Y.,Wu, G.Y.,Scheffler, J.E.,Salvati, M.E.,Krystek Jr., S.R.,Weinmann, R.,Einspahr, H.M.	Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.	Proc.Natl.Acad.Sci.USA	2001	98	4904	4909
1I38	11320241	CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH DIHYDROTESTOSTERONE	2001-02-13	2001-03-21	Sack, J.S.,Kish, K.F.,Wang, C.,Attar, R.M.,Kiefer, S.E.,An, Y.,Wu, G.Y.,Scheffler, J.E.,Salvati, M.E.,Krystek Jr., S.R.,Weinmann, R.,Einspahr, H.M.	Crystallographic structures of the ligand-binding domains of the androgen receptor and its T877A mutant complexed with the natural agonist dihydrotestosterone.	Proc.Natl.Acad.Sci.USA	2001	98	4904	4909
1FW9	11455603	CHORISMATE LYASE WITH BOUND PRODUCT	2000-09-22	2001-03-22	Gallagher, D.T.,Mayhew, M.,Holden, M.J.,Howard, A.,Kim, K.J.,Vilker, V.L.	The crystal structure of chorismate lyase shows a new fold and a tightly retained product.	Proteins	2001	44	304	311
1HQH	11258880	CRYSTAL STRUCTURE OF THE BINUCLEAR MANGANESE METALLOENZYME ARGINASE COMPLEXED WITH NOR-N-HYDROXY-L-ARGININE	2000-12-16	2001-04-04	Cox, J.D.,Cama, E.,Colleluori, D.M.,Pethe, S.,Boucher, J.L.,Mansuy, D.,Ash, D.E.,Christianson, D.W.	Mechanistic and metabolic inferences from the binding of substrate analogues and products to arginase.	Biochemistry	2001	40	2689	26701
1I0G	11222771	1.45 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-FLUOROETHYL THYMINE IN PLACE OF T6, MEDIUM NA-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0J	11222771	1.06 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-3'-METHYLENEPHOSPHONATE (T23) THYMINE IN PLACE OF T6, HIGH CS-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0K	11222771	1.05 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)] THYMINE IN PLACE OF T6, MEDIUM CS-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0M	11222771	1.05 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-FLUOROETHYL THYMINE IN PLACE OF T6, HIGH RB-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0N	11222771	1.3 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)] THYMINE IN PLACE OF T6, MEDIUM RB-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0P	11222771	1.3 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)], MEDIUM K-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0Q	11222771	1.3 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-[TRI(OXYETHYL)] THYMINE IN PLACE OF T6, MEDIUM NA-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0T	11222771	0.6 A STRUCTURE OF Z-DNA CGCGCG	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments.	Nucleic Acids Res.	2001	29	1208	1215
1I0O	11222771	1.6 A STRUCTURE OF THE A-DECAMER GCGTATACGC WITH A SINGLE 2'-O-METHYL-3'-METHYLENEPHOSPHONATE THYMINE IN PLACE OF T6, HIGH K-SALT	2001-01-29	2001-04-04	Tereshko, V.,Wilds, C.J.,Minasov, G.,Prakash, T.P.,Maier, M.A.,Howard, A.,Wawrzak, Z.,Manoharan, M.,Egli, M.	Detection of alkali metal ions in DNA crystals using state-of-the-art X-ray diffraction experiments	Nucleic Acids Res.	2001	29	1208	1215
1G1U	10970886	THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN IN TETRAMER IN THE ABSENCE OF LIGAND	2000-10-13	2001-04-25	Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Wisely, G.B.,Milburn, M.V.,Xu, H.E.	Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix.	Genes Dev.	2000	14	2229	2241
1G5Y	10970886	THE 2.0 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN TETRAMER IN THE PRESENCE OF A NON-ACTIVATING RETINOIC ACID ISOMER.	2000-11-02	2001-05-02	Gampe Jr., R.T.,Montana, V.G.,Lambert, M.H.,Wisely, G.B.,Milburn, M.V.,Xu, H.E.	Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix.	Genes Dev.	2000	14	2229	2241
1IAU	11325591	HUMAN GRANZYME B IN COMPLEX WITH AC-IEPD-CHO	2001-03-23	2001-05-02	Rotonda, J.,Garcia-Calvo, M.,Bull, H.G.,Geissler, W.M.,McKeever, B.M.,Willoughby, C.A.,Thornberry, N.A.,Becker, J.W.	The three-dimensional structure of human granzyme B compared to caspase-3, key mediators of cell death with cleavage specificity for aspartic acid in P1.	Chem.Biol.	2001	8	357	368
1G81	11455603	CHORISMATE LYASE WITH BOUND PRODUCT, ORTHORHOMBIC CRYSTAL FORM	2000-11-15	2001-05-15	Gallagher, D.T.,Mayhew, M.,Holden, M.J.,Howard, A.,Kim, K.J.,Vilker, V.L.	The crystal structure of chorismate lyase shows a new fold and a tightly retained product.	Proteins	2001	44	304	311
1G7F	11341829	HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496	2000-11-10	2001-06-06	Bleasdale, J.E.,Ogg, D.,Palazuk, B.J.,Jacob, C.S.,Swanson, M.L.,Wang, X.Y.,Thompson, D.P.,Conradi, R.A.,Mathews, W.R.,Laborde, A.L.,Stuchly, C.W.,Heijbel, A.,Bergdahl, K.,Bannow, C.A.,Smith, C.W.,Svensson, C.,Liljebris, C.,Schostarez, H.J.,May, P.D.,Stevens, F.C.,Larsen, S.D.	Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action.	Biochemistry	2001	40	5642	5654
1JF0		The Crystal Structure of Obelin from Obelia geniculata at 1.82 A Resolution	2001-06-19	2001-07-11	Deng, L.,Vysotski, E.,Liu, Z.-J.,Markova, S.,Lee, J.,Rose, J.,Wang, B.-C.	The Crystal Structure of Obelin from Obelia geniculata at 1.82 Angstrom Resolution	To be Published	0	0	0	0
1I3H	11453694	CONCANAVALIN A-DIMANNOSE STRUCTURE	2001-02-15	2001-07-25	Sanders, D.A.,Moothoo, D.N.,Raftery, J.,Howard, A.J.,Helliwell, J.R.,Naismith, J.H.	The 1.2 A resolution structure of the Con A-dimannose complex.	J.Mol.Biol.	2001	310	875	884
1JJE	11390410	IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A BIARYL SUCCINIC ACID INHIBITOR (11)	2001-07-04	2001-07-25	Toney, J.H.,Hammond, G.G.,Fitzgerald, P.M.,Sharma, N.,Balkovec, J.M.,Rouen, G.P.,Olson, S.H.,Hammond, M.L.,Greenlee, M.L.,Gao, Y.D.	Succinic acids as potent inhibitors of plasmid-borne IMP-1 metallo-beta-lactamase.	J.Biol.Chem.	2001	276	31913	31918
1JJT	11390410	IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A BIARYL SUCCINIC ACID INHIBITOR (1)	2001-07-09	2001-07-25	Toney, J.H.,Hammond, G.G.,Fitzgerald, P.M.,Sharma, N.,Balkovec, J.M.,Rouen, G.P.,Olson, S.H.,Hammond, M.L.,Greenlee, M.L.,Gao, Y.D.	Succinic acids as potent inhibitors of plasmid-borne IMP-1 metallo-beta-lactamase.	J.Biol.Chem.	2001	276	31913	31918
1I57	11468356	CRYSTAL STRUCTURE OF APO HUMAN PTP1B (C215S) MUTANT	2001-02-26	2001-08-08	Scapin, G.,Patel, S.,Patel, V.,Kennedy, B.,Asante-Appiah, E.	The structure of apo protein-tyrosine phosphatase 1B C215S mutant: more than just an S --> O change.	Protein Sci.	2001	10	1596	1605
1JOE		Crystal Structure of Autoinducer-2 Production Protein (LuxS) from Heamophilus influenzae	2001-07-27	2001-08-08	Chen, C.C.H.,Parsons, J.F.,Lim, K.,Lehmann, C.,Tempczyk, A.,Eisenstein, E.,Herzberg, O.	CRYSTAL STRUCTURE OF AUTOINDUCER-2 PRODUCTION PROTEIN (LUXS) FROM HEAMOPHILUS INFLUENZAE--A CASE OF TWINNED CRYSTAL	To be Published	0	0	0	0
1J6Z	11474115	UNCOMPLEXED ACTIN	2001-05-15	2001-08-15	Otterbein, L.R.,Graceffa, P.,Dominguez, R.	The crystal structure of uncomplexed actin in the ADP state.	Science	2001	293	708	711
1FTE	11032795	CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE ACYL CARRIER PROTEIN SYNTHASE (NATIVE 1)	2000-09-12	2001-09-12	Chirgadze, N.Y.,Briggs, S.L.,McAllister, K.A.,Fischl, A.S.,Zhao, G.	Crystal structure of Streptococcus pneumoniae acyl carrier protein synthase: an essential enzyme in bacterial fatty acid biosynthesis.	EMBO J.	2000	19	5281	5287
1FTF	11032795	CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE ACYL CARRIER PROTEIN SYNTHASE (NATIVE 2)	2000-09-12	2001-09-12	Chirgadze, N.Y.,Briggs, S.L.,McAllister, K.A.,Fischl, A.S.,Zhao, G.	Crystal structure of Streptococcus pneumoniae acyl carrier protein synthase: an essential enzyme in bacterial fatty acid biosynthesis.	EMBO J.	2000	19	5281	5287
1FTH	11032795	CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE ACYL CARRIER PROTEIN SYNTHASE (3'5'-ADP COMPLEX)	2000-09-12	2001-09-12	Chirgadze, N.Y.,Briggs, S.L.,McAllister, K.A.,Fischl, A.S.,Zhao, G.	Crystal structure of Streptococcus pneumoniae acyl carrier protein synthase: an essential enzyme in bacterial fatty acid biosynthesis.	EMBO J.	2000	19	5281	5287
1FVR	11080633	TIE2 KINASE DOMAIN	2000-09-20	2001-09-20	Shewchuk, L.M.,Hassell, A.M.,Ellis, B.,Holmes, W.D.,Davis, R.,Horne, E.L.,Kadwell, S.H.,McKee, D.D.,Moore, J.T.	Structure of the Tie2 RTK domain: self-inhibition by the nucleotide binding loop, activation loop, and C-terminal tail.	Structure Fold.Des.	2000	8	1105	1113
1JVN	11591353	CRYSTAL STRUCTURE OF IMIDAZOLE GLYCEROL PHOSPHATE SYNTHASE: A TUNNEL THROUGH A (BETA/ALPHA)8 BARREL JOINS TWO ACTIVE SITES	2001-08-30	2001-10-12	Chaudhuri, B.N.,Lange, S.C.,Myers, R.S.,Chittur, S.V.,Davisson, V.J.,Smith, J.L.	Crystal structure of imidazole glycerol phosphate synthase: a tunnel through a (beta/alpha)8 barrel joins two active sites.	Structure	2001	9	987	997
1G49	11150165	A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3	2000-10-26	2001-10-24	Natchus, M.G.,Bookland, R.G.,De, B.,Almstead, N.G.,Pikul, S.	Development of new hydroxamate matrix metalloproteinase inhibitors derived from functionalized 4-aminoprolines.	J.Med.Chem.	2000	43	4948	4963
1JJF	11601976	STRUCTURAL BASIS FOR THE SUBSTRATE SPECIFICITY OF THE FERULOYL ESTERASE DOMAIN OF THE CELLULOSOMAL XYLANASE Z OF CLOSTRIDIUM THERMOCELLUM	2001-07-05	2001-10-31	Schubot, F.D.,Kataeva, I.A.,Blum, D.L.,Shah, A.K.,Ljungdahl, L.G.,Rose, J.P.,Wang, B.C.	Structural basis for the substrate specificity of the feruloyl esterase domain of the cellulosomal xylanase Z from Clostridium thermocellum.	Biochemistry	2001	40	12524	12532
1IM8	11746687	Crystal structure of YecO from Haemophilus influenzae (HI0319), a methyltransferase with a bound S-adenosylhomocysteine	2001-05-10	2001-11-07	Lim, K.,Zhang, H.,Tempczyk, A.,Bonander, N.,Toedt, J.,Howard, A.,Eisenstein, E.,Herzberg, O.	Crystal structure of YecO from Haemophilus influenzae (HI0319) reveals a methyltransferase fold and a bound S-adenosylhomocysteine.	Proteins	2001	45	397	407
1J9B	11709171	ARSENATE REDUCTASE+0.4M ARSENITE FROM E. COLI	2001-05-24	2001-12-05	Martin, P.,DeMel, S.,Shi, J.,Gladysheva, T.,Gatti, D.L.,Rosen, B.P.,Edwards, B.F.	Insights into the structure, solvation, and mechanism of ArsC arsenate reductase, a novel arsenic detoxification enzyme.	Structure	2001	9	1071	1081
1K74	11698662	The 2.3 Angstrom resolution crystal structure of the heterodimer of the human PPARgamma and RXRalpha ligand binding domains respectively bound with GW409544 and 9-cis retinoic acid and co-activator peptides.	2001-10-18	2001-12-05	Xu, H.E.,Lambert, M.H.,Montana, V.G.,Plunket, K.D.,Moore, L.B.,Collins, J.L.,Oplinger, J.A.,Kliewer, S.A.,Gampe Jr., R.T.,McKee, D.D.,Moore, J.T.,Willson, T.M.	Structural determinants of ligand binding selectivity between the peroxisome proliferator-activated receptors.	Proc.Natl.Acad.Sci.USA	2001	98	13919	13924
1K7L	11698662	The 2.5 Angstrom resolution crystal structure of the human PPARalpha ligand binding domain bound with GW409544 and a co-activator peptide.	2001-10-19	2001-12-05	Xu, H.E.,Lambert, M.H.,Montana, V.G.,Plunket, K.D.,Moore, L.B.,Collins, J.L.,Oplinger, J.A.,Kliewer, S.A.,Gampe Jr., R.T.,McKee, D.D.,Moore, J.T.,Willson, T.M.	Structural determinants of ligand binding selectivity between the peroxisome proliferator-activated receptors.	Proc.Natl.Acad.Sci.USA	2001	98	13919	13924
1HY7	11297453	A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3	2001-01-18	2002-01-18	Natchus, M.G.,Bookland, R.G.,Laufersweiler, M.J.,Pikul, S.,Almstead, N.G.,De, B.,Janusz, M.J.,Hsieh, L.C.,Gu, F.,Pokross, M.E.,Patel, V.S.,Garver, S.M.,Peng, S.X.,Branch, T.M.,King, S.L.,Baker, T.R.,Foltz, D.J.,Mieling, G.E.	Development of new carboxylic acid-based MMP inhibitors derived from functionalized propargylglycines.	J.Med.Chem.	2001	44	1060	1071
1KC7	11790099	Pyruvate Phosphate Dikinase with Bound Mg-phosphonopyruvate	2001-11-07	2002-01-30	Herzberg, O.,Chen, C.C.,Liu, S.,Tempczyk, A.,Howard, A.,Wei, M.,Ye, D.,Dunaway-Mariano, D.	Pyruvate site of pyruvate phosphate dikinase: crystal structure of the enzyme-phosphonopyruvate complex, and mutant analysis	Biochemistry	2002	41	780	787
1I30	11527706	E. Coli Enoyl Reductase +NAD+SB385826	2001-02-12	2002-02-12	Seefeld, M.A.,Miller, W.H.,Newlander, K.A.,Burgess, W.J.,Payne, D.J.,Rittenhouse, S.F.,Moore, T.D.,DeWolf, W.E.,Keller, P.M.,Qiu, X.,Janson, C.A.,Vaidya, K.,Fosberry, A.P.,Smyth, M.G.,Jaworski, D.D.,Slater-Radosti, C.,Huffman, W.F.	Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents.	Bioorg.Med.Chem.Lett.	2001	11	2241	2244
1I2Z	11514139	E. COLI ENOYL REDUCTASE IN COMPLEX WITH NAD AND BRL-12654	2001-02-12	2002-02-12	Heerding, D.A.,Chan, G.,DeWolf, W.E.,Fosberry, A.P.,Janson, C.A.,Jaworski, D.D.,McManus, E.,Miller, W.H.,Moore, T.D.,Payne, D.J.,Qiu, X.,Rittenhouse, S.F.,Slater-Radosti, C.,Smith, W.,Takata, D.T.,Vaidya, K.S.,Yuan, C.C.,Huffman, W.F.	1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein                      reductase (FabI).	Bioorg.Med.Chem.Lett.	2001	11	2061	2065
1KKQ	11845213	Crystal structure of the human PPAR-alpha ligand-binding domain in complex with an antagonist GW6471 and a SMRT corepressor motif	2001-12-10	2002-02-20	Xu, H.E.,Stanley, T.B.,Montana, V.G.,Lambert, M.H.,Shearer, B.G.,Cobb, J.E.,McKee, D.D.,Galardi, C.M.,Plunket, K.D.,Nolte, R.T.,Parks, D.J.,Moore, J.T.,Kliewer, S.A.,Willson, T.M.,Stimmel, J.B.	Structural basis for antagonist-mediated recruitment of nuclear co-repressors by PPARalpha.	Nature	2002	415	813	817
1K0G	11841211	THE CRYSTAL STRUCTURE OF AMINODEOXYCHORISMATE SYNTHASE FROM PHOSPHATE GROWN CRYSTALS	2001-09-19	2002-02-27	Parsons, J.F.,Jensen, P.Y.,Pachikara, A.S.,Howard, A.J.,Eisenstein, E.,Ladner, J.E.	Structure of Escherichia coli aminodeoxychorismate synthase: architectural conservation and diversity in chorismate-utilizing enzymes.	Biochemistry	2002	41	2198	2208
1IG1	11573098	1.8A X-Ray structure of ternary complex of a catalytic domain of death-associated protein kinase with ATP analogue and Mn.	2001-04-16	2002-04-01	Tereshko, V.,Teplova, M.,Brunzelle, J.,Watterson, D.M.,Egli, M.	Crystal structures of the catalytic domain of human protein kinase associated with apoptosis and tumor suppression.	Nat.Struct.Biol.	2001	8	899	907
1JKK	11573098	2.4A X-RAY STRUCTURE OF TERNARY COMPLEX OF A CATALYTIC DOMAIN OF DEATH-ASSOCIATED PROTEIN KINASE WITH ATP ANALOGUE AND MG.	2001-07-12	2002-04-01	Tereshko, V.,Teplova, M.,Brunzelle, J.,Watterson, D.M.,Egli, M.	Crystal structures of the catalytic domain of human protein kinase associated with apoptosis and tumor suppression.	Nat.Struct.Biol.	2001	8	899	907
1JJV	11886213	DEPHOSPHO-COA KINASE IN COMPLEX WITH ATP	2001-07-09	2002-05-01	Obmolova, G.,Teplyakov, A.,Bonander, N.,Eisenstein, E.,Howard, A.J.,Gilliland, G.L.	Crystal structure of dephospho-coenzyme A kinase from Haemophilus influenzae.	J.Struct.Biol.	2001	136	119	125
1LPL	12221106	Structural Genomics of Caenorhabditis elegans: CAP-Gly domain of F53F4.3	2002-05-08	2002-05-22	Li, S.,Finley, J.,Liu, Z.-J.,Qiu, S.H.,Luan, C.H.,Carson, M.,Tsao, J.,Johnson, D.,Lin, G.,Zhao, J.,Thomas, W.,Nagy, L.A.,Sha, B.,DeLucas, L.J.,Wang, B.-C.,Luo, M.	Crystal Structure of the  Cytoskeleton-associated Protein  Glycine-rich (CAP-Gly) Domain	J.Biol.Chem.	2002	277	48596	48601
1LMH	12048187	Crystal Structure of S. aureus peptide deformylase	2002-05-01	2002-06-12	Baldwin, E.T.,Harris, M.S.,Yem, A.W.,Wolfe, C.L.,Vosters, A.F.,Curry, K.A.,Murray, R.W.,Bock, J.H.,Marshall, V.P.,Cialdella, J.I.,Merchant, M.H.,Choi, G.,Deibel Jr., M.R.	Crystal Structure of Type II peptide deformylase from Staphylococcus aureus	J.Biol.Chem.	2002	277	31163	31171
1LQF	12119018	Structure of PTP1b in Complex with a Peptidic Bisphosphonate Inhibitor	2002-05-10	2002-07-24	Asante-Appiah, E.,Patel, S.,Dufresne, C.,Roy, P.,Wang, Q.,Patel, V.,Friesen, R.W.,Ramachandran, C.,Becker, J.W.,Leblanc, Y.,Kennedy, B.P.,Scapin, G.	The structure of PTP-1B in complex with a peptide inhibitor reveals an alternative binding mode for bisphosphonates.	Biochemistry	2002	41	9043	9051
1JQD	11566133	Crystal Structure Analysis of Human Histamine Methyltransferase (Thr105 Polymorphic Variant) Complexed with AdoHcy and Histamine	2001-08-06	2002-08-06	Horton, J.R.,Sawada, K.,Nishibori, M.,Zhang, X.,Cheng, X.	Two polymorphic forms of human histamine methyltransferase: structural, thermal, and kinetic comparisons.	Structure	2001	9	837	849
1HTW	12112691	COMPLEX OF HI0065 WITH ADP AND MAGNESIUM	2001-01-01	2002-08-07	Teplyakov, A.,Obmolova, G.,Tordova, M.,Thanki, N.,Bonander, N.,Eisenstein, E.,Howard, A.J.,Gilliland, G.L.	Crystal structure of the YjeE protein from Haemophilus influenzae: a putative Atpase involved in cell wall synthesis	Proteins	2002	48	220	226
1JN1	12211023	Structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Haemophilus influenzae (HI0671)	2001-07-21	2002-08-21	Lehmann, C.,Lim, K.,Toedt, J.,Krajewski, W.,Howard, A.,Eisenstein, E.,Herzberg, O.	Structure of 2C-methyl-D-erythrol-2,4-cyclodiphosphate synthase from Haemophilus influenzae: activation by conformational transition.	Proteins	2002	49	135	138
1LRZ	12176388	x-ray crystal structure of staphylococcus aureus femA	2002-05-16	2002-09-04	Benson, T.E.,Prince, D.B.,Mutchler, V.T.,Curry, K.A.,Ho, A.M.,Sarver, R.W.,Hagadorn, J.C.,Choi, G.H.,Garlick, R.L.	X-ray crystal structure of Staphylococcus aureus FemA.	Structure	2002	10	1107	1115
1M7X	12196524	The X-ray Crystallographic Structure of Branching Enzyme	2002-07-23	2002-09-18	Abad, M.C.,Binderup, K.,Rios-Steiner, J.,Arni, R.K.,Preiss, J.,Geiger, J.H.	The X-ray crystallographic structure of Escherichia coli branching enzyme	J.Biol.Chem.	2002	277	42164	42170
1M4M	10949038	Mouse Survivin	2002-07-03	2002-09-25	Muchmore, S.W.,Chen, J.,Jakob, C.,Zakula, D.,Matayoshi, E.D.,Wu, W.,Zhang, H.,Li, F.,Ng, S.C.,Altieri, D.C.	CRYSTAL STRUCTURE AND MUTAGENIC ANALYSIS OF THE INHIBITOR-OF-APOPTOSIS PROTEIN SURVIVIN	MOL.CELL	2000	6	173	182
1ML9	12372305	Structure of the Neurospora SET domain protein DIM-5, a histone lysine methyltransferase	2002-08-30	2002-10-23	Zhang, X.,Tamaru, H.,Khan, S.I.,Horton, J.R.,Keefe, L.J.,Selker, E.U.,Cheng, X.	Structure of the Neurospora SET domain protein DIM-5,   a histone H3 lysine methyltransferase	Cell(Cambridge,Mass.)	2002	111	117	127
1MUI	12057670	Crystal structure of HIV-1 protease complexed with Lopinavir.	2002-09-23	2002-10-23	Stoll, V.,Qin, W.,Stewart, K.D.,Jakob, C.,Park, C.,Walter, K.,Simmer, R.L.,Helfrich, R.,Bussiere, D.,Kao, J.,Kempf, D.,Sham, H.L.,Norbeck, D.W.	X-ray Crystallographic Structure of ABT-378 (Lopinavir) Bound to HIV-1 Protease	BIOORG.MED.CHEM.	2002	10	2803	2806
1MT6	12389038	Structure of histone H3 K4-specific methyltransferase SET7/9 with AdoHcy	2002-09-20	2002-11-06	Jacobs, S.A.,Harp, J.M.,Devarakonda, S.,Kim, Y.,Rastinejad, F.,Khorasanizadeh, S.	The active site of the SET domain is constructed on a knot	Nat.Struct.Biol.	2002	9	833	838
1MGO	12501206	Horse Liver Alcohol Dehydrogenase Phe93Ala Mutant	2002-08-15	2002-11-13	Rubach, J.K.,Plapp, B.V.	Mobility of Fluorobenzyl Alcohols Bound to Liver Alcohol Dehydrogenases as Determined by NMR and X-ray Crystallographic Studies	Biochemistry	2002	41	15770	15779
1MZS	12502353	CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor	2002-10-09	2002-11-13	Daines, R.A.,Pendrak, I.,Sham, K.,Van Aller, G.S.,Konstantinidis, A.K.,Lonsdale, J.T.,Janson, C.A.,Qiu, X.,Brandt, M.,Khandekar, S.S.,Silverman, C.,Head, M.S.	First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling	J.Med.Chem.	2003	46	5	8
1M32	12403617	Crystal Structure of 2-aminoethylphosphonate Transaminase	2002-06-26	2002-11-20	Chen, C.C.H.,Zhang, H.,Kim, A.D.,Howard, A.,Sheldrick, G.M.,Mariano-Dunnaway, D.,Herzberg, O.	Degradation Pathway of the Phosphonate Ciliatine: Crystal Structure of 2-Aminoethylphosphonate Transaminase	Biochemistry	2002	41	13162	13169
1LVB	12377789	CATALYTICALLY INACTIVE TOBACCO ETCH VIRUS PROTEASE COMPLEXED WITH SUBSTRATE	2002-05-28	2002-11-27	Phan, J.,Zdanov, A.,Evdokimov, A.G.,Tropea, J.E.,Peters III, H.K.,Kapust, R.B.,Li, M.,Wlodawer, A.,Waugh, D.S.	Structural basis for the substrate specificity of tobacco etch virus protease.	J.Biol.Chem.	2002	277	50564	50572
1L7L		Crystal structure of Pseudomonas aeruginosa lectin 1 determined by single wavelength anomalous scattering phasing method	2002-03-15	2002-12-11	Liu, Z.J.,Tempel, W.,Lin, D.,Karaveg, K.,Doyle, R.J.,Rose, J.P.,Wang, B.C.	Structure determination of P. aeruginosa lectin-1 using single        wavelength anomalous scattering data from native crystals (P028)	AM.CRYST.ASSOC.,ABSTR.PAPERS (	2002	29	98	0
1M7Q	12482439	Crystal structure of p38 MAP kinase in complex with a dihydroquinazolinone inhibitor	2002-07-22	2002-12-11	Stelmach, J.E.,Liu, L.,Patel, S.B.,Pivnichny, J.V.,Scapin, G.,Singh, S.,Hop, C.E.,Wang, Z.,Strauss, J.R.,Cameron, P.M.,Nichols, E.A.,O'Keefe, S.J.,O'Neill, E.A.,Schmatz, D.M.,Schwartz, C.D.,Thompson, C.M.,Zaller, D.M.,Doherty, J.B.	Design and synthesis of potent, orally bioavailable dihydroquinazolinone inhibitors of p38 MAP kinase.	Bioorg.Med.Chem.Lett.	2003	13	277	280
1JOG	12486719	Structure of HI0074 from Heamophilus Influenzae reveals the fold of a substrate binding domain of a nucleotidyltransferase	2001-07-29	2002-12-18	Lehmann, C.,Lim, K.,Chalamasetty, V.R.,Krajewski, W.,Melamud, E.,Galkin, A.,Howard, A.,Kelman, Z.,Reddy, P.T.,Murzin, A.G.,Herzberg, O.	The HI0073/HI0074 protein pair from Haemophilus influenzae is a member of a new nucleotidyltransferase family: Structure, sequence analyses, and  solution studies	Proteins	2003	50	249	260
1LV2	12220494	Hepatocyte Nuclear Factor 4 is a Transcription Factor that Constitutively Binds Fatty Acids	2002-05-24	2002-12-18	Wisely, G.B.,Miller, A.B.,Davis, R.G.,Jr Thornquest, A.D.,Johnson, R.,Spitzer, T.,Sefler, A.,Shearer, B.,Moore, J.T.,Willson, T.M.,Williams, S.P.	Hepatocyte Nuclear Factor 4 Is a Transcription Factor  that Constitutively Binds Fatty Acids.	Structure	2002	10	1225	1234
1NDE	12459017	Estrogen Receptor beta with Selective Triazine Modulator	2002-12-09	2002-12-18	Henke, B.R.,Consler, T.G.,Go, N.,Hale, R.L.,Hohman, D.R.,Jones, S.A.,Lu, A.T.,Moore, L.B.,Moore, J.T.,Orband-Miller, L.A.,Robinett, R.G.,Shearin, J.,Spearing, P.K.,Stewart, E.L.,Turnbull, P.S.,Weaver, S.L.,Williams, S.P.,Wisely, G.B.,Lambert, M.H.	A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor beta	J.Med.Chem.	2002	45	5492	5505
1M7N	12138114	Crystal Structure of Unactivated APO Insulin-like Growth Factor-1 Receptor Kinase Domain	2002-07-22	2003-01-07	Munshi, S.,Kornienko, M.,Hall, D.L.,Reid, J.C.,Waxman, L.,Stirdivant, S.M.,Darke, P.L.,Kuo, L.C.	Crystal structure of the Apo, unactivated insulin-like  growth factor-1 receptor kinase. Implication  for inhibitor specificity.	J.Biol.Chem.	2002	277	38797	38802
1N94	12657282	Aryl Tetrahydropyridine Inhbitors of Farnesyltransferase: Glycine, Phenylalanine and Histidine Derivates	2002-11-22	2003-01-07	Gwaltney II, S.L.,O'Connor, S.J.,Nelson, L.T.,Sullivan, G.M.,Imade, H.,Wang, W.,Hasvold, L.,Li, Q.,Cohen, J.,Gu, W.Z.,Tahir, S.K.,Bauch, J.,Marsh, K.,Ng, S.C.,Frost, D.J.,Zhang, H.,Muchmore, S.,Jakob, C.G.,Stoll, V.,Hutchins, C.,Rosenberg, S.H.,Sham, H.L.	Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.	Bioorg.Med.Chem.Lett.	2003	13	1359	1362
1N95	12657282	Aryl Tetrahydrophyridine Inhbitors of Farnesyltranferase: Glycine, Phenylalanine and Histidine Derivatives	2002-11-22	2003-01-07	Gwaltney II, S.L.,O'Connor, S.J.,Nelson, L.T.,Sullivan, G.M.,Imade, H.,Wang, W.,Hasvold, L.,Li, Q.,Cohen, J.,Gu, W.Z.,Tahir, S.K.,Bauch, J.,Marsh, K.,Ng, S.C.,Frost, D.J.,Zhang, H.,Muchmore, S.,Jakob, C.G.,Stoll, V.,Hutchins, C.,Rosenberg, S.H.,Sham, H.L.	Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives.	Bioorg.Med.Chem.Lett.	2003	13	1359	1362
1N9A	12657283	Farnesyltransferase complex with tetrahydropyridine inhibitors	2002-11-22	2003-01-07	Gwaltney II, S.L.,O'Connor, S.J.,Nelson, L.T.,Sullivan, G.M.,Imade, H.,Wang, W.,Hasvold, L.,Li, Q.,Cohen, J.,Gu, W.Z.,Tahir, S.K.,Bauch, J.,Marsh, K.,Ng, S.C.,Frost, D.J.,Zhang, H.,Muchmore, S.,Jakob, C.G.,Stoll, V.,Hutchins, C.,Rosenberg, S.H.,Sham, H.L.	Aryl tetrahydropyridine inhibitors of farnesyltransferase: bioavailable analogues with improved cellular potency.	Bioorg.Med.Chem.Lett.	2003	13	1363	1366
1J8B	12486730	Structure of YbaB from Haemophilus influenzae (HI0442), a protein of unknown function	2001-05-21	2003-01-14	Lim, K.,Tempcyzk, A.,Parsons, J.F.,Bonander, N.,Toedt, J.,Kelman, Z.,Howard, A.,Eisenstein, E.,Herzberg, O.	Crystal structure of YbaB from Haemophilus influenzae (HI0442), a    protein of unknown function coexpressed with the recombinational    DNA repair protein RecR	Proteins	2003	50	375	379
1NL6	11311061	Crystal Structure Of The Cysteine Protease Human Cathepsin K In Complex With A Covalent Azepanone Inhibitor	2003-01-06	2003-01-14	Marquis, R.W.,Ru, Y.,LoCastro, S.M.,Zeng, J.,Yamashita, D.S.,Oh, H.J.,Erhard, K.F.,Davis, L.D.,Tomaszek, T.A.,Tew, D.,Salyers, K.,Proksch, J.,Ward, K.,Smith, B.,Levy, M.,Cummings, M.D.,Haltiwanger, R.C.,Trescher, G.,Wang, B.,Hemling, M.E.,Quinn, C.J.,Cheng, H.-Y.,Lin, F.,Smith, W.W.,Janson, C.A.,Zhao, B.,McQueney, M.S.,D'Alessio, K.,Lee, C.P.,Marzulli, A.,A Dodds, R.,Blake, S.,Hwang, S.M.,James, I.E.,Gress, C.J.,Bradley, B.R.,Lark, M.W.,Gowen, M.,Veber, D.F.	Azepanone-based inhibitors of human and rat cathepsin K	J.Med.Chem.	2001	44	1380	1395
1NLJ	11311061	CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT AZEPANONE INHIBITOR	2003-01-07	2003-01-14	Marquis, R.W.,Ru, Y.,LoCastro, S.M.,Zeng, J.,Yamashita, D.S.,Oh, H.J.,Erhard, K.F.,Davis, L.D.,Tomaszek, T.A.,Tew, D.,Salyers, K.,Proksch, J.,Ward, K.,Smith, B.,Levy, M.,Cummings, M.D.,Haltiwanger, R.C.,Trescher, G.,Wang, B.,Hemling, M.E.,Quinn, C.J.,Cheng, H.-Y.,Lin, F.,Smith, W.W.,Janson, C.A.,Zhao, B.,McQueney, M.S.,D'Alessio, K.,Lee, C.P.,Marzulli, A.,Dodds, R.A.,Blake, S.,Hwang, S.M.,James, I.E.,Gress, C.J.,Bradley, B.R.,Lark, M.W.,Gowen, M.,Veber, D.F.	Azepanone-Based Inhibitors of Human and Rat Cathepsin K	J.Med.Chem.	2001	44	1380	1395
1N8K	12627956	Horse Liver Alcohol Dehydrogenase Val292Thr Mutant Complexed to NAD+ and Pyrazole	2002-11-21	2003-02-04	Rubach, J.K.,Plapp, B.V.	Amino Acid Residues in the Nicotinamide Binding Site Contribute to Catalysis by Horse Liver Alcohol Dehydrogenase	Biochemistry	2003	42	2907	2915
1NL4	12657284	Crystal Structure of Rat Farnesyl Transferase in Complex With A Potent Biphenyl Inhibitor	2003-01-06	2003-02-11	Curtin, M.L.,Florjancic, A.S.,Cohen, J.,Gu, W.-J.,Frost, D.J.,Muchmore, S.W.,Sham, H.L.	Novel and Selective Imidazole-containing Biphenyl Inhibitors of Protein Farnesyltransferase	BIOORG.MED.CHEM.LETT.	2003	13	1367	1371
1N52	12434151	Cap Binding Complex	2002-11-04	2003-02-18	Calero, G.,Wilson, K.,Ly, T.,Rios-Steiner, J.,Clardy, J.,Cerione, R.	Structural basis of m7GpppG binding to the nuclear cap-binding protein complex.	Nat.Struct.Biol.	2002	9	912	917
1J85	12596263	Structure of YibK from Haemophilus influenzae (HI0766), a truncated sequence homolog of tRNA (guanosine-2'-O-) methyltransferase (SpoU)	2001-05-20	2003-02-25	Lim, K.,Zhang, H.,Tempcyzk, A.,Krajewski, W.,Bonander, N.,Toedt, J.,Howard, A.,Eisenstein, E.,Herzberg, O.	Structure of the YibK methyltransferase from Haemophilus influenzae   (HI0766): A cofactor bound at a site formed by a knot	Proteins	2003	51	56	67
1LF6	12614608	CRYSTAL STRUCTURE OF BACTERIAL GLUCOAMYLASE	2002-04-10	2003-02-25	Aleshin, A.E.,Feng, P.-H.,Honzatko, R.B.,Reilly, P.J.	Crystal structure and evolution of prokaryotic glucoamylase	J.Mol.Biol.	2003	327	61	73
1MXI	12596263	Structure of YibK from Haemophilus influenzae (HI0766): a Methyltransferase with a Cofactor Bound at a Site Formed by a Knot	2002-10-02	2003-02-25	Lim, K.,Zhang, H.,Tempczyk, A.,Krajewski, W.,Bonander, N.,Toedt, J.,Howard, A.,Eisenstein, E.,Herzberg, O.	Structure of the YibK methyltransferase from Haemophilus influenzae (HI0766): a Cofactor Bound at a Site Formed by a Knot	Proteins	2003	51	56	67
1JAL	12837776	YCHF PROTEIN (HI0393)	2001-05-30	2003-03-25	Teplyakov, A.,Gilliland, G.L.	Crystal structure of the YchF protein reveals binding sites  for GTP and nucleic acid	J.BACTERIOL.	2003	185	4031	4037
1NVQ	12244092	The Complex Structure Of Checkpoint Kinase Chk1/UCN-01	2003-02-04	2003-04-08	Zhao, B.,Bower, M.J.,McDevitt, P.J.,Zhao, H.,Davis, S.T.,Johanson, K.O.,Green, S.M.,Concha, N.O.,Zhou, B.B.	Structural Basis for Chk1 Inhibition by UCN-01	J.Biol.Chem.	2002	277	46609	46615
1NVR	12244092	The Complex Structure Of Checkpoint Kinase Chk1/Staurosporine	2003-02-04	2003-04-08	Zhao, B.,Bower, M.J.,McDevitt, P.J.,Zhao, H.,Davis, S.T.,Johanson, K.O.,Green, S.M.,Concha, N.O.,Zhou, B.B.	Structural Basis for Chk1 Inhibition by UCN-01	J.Biol.Chem.	2002	277	46609	46615
1NVS	12244092	The Complex Structure Of Checkpoint Kinase Chk1/SB218078	2003-02-04	2003-04-08	Zhao, B.,Bower, M.J.,McDevitt, P.J.,Zhao, H.,Davis, S.T.,Johanson, K.O.,Green, S.M.,Concha, N.O.,Zhou, B.B.	Structural Basis for Chk1 Inhibition by UCN-01	J.Biol.Chem.	2002	277	46609	46615
1NQJ	12682007	CRYSTAL STRUCTURE OF CLOSTRIDIUM HISTOLYTICUM COLG COLLAGENASE COLLAGEN-BINDING DOMAIN 3B AT 1.0 ANGSTROM RESOLUTION IN ABSENCE OF CALCIUM	2003-01-21	2003-04-15	Wilson, J.J.,Matsushita, O.,Okabe, A.,Sakon, J.	A bacterial collagen-binding domain with novel calcium-binding motif  controls domain orientation	Embo J.	2003	22	1743	1752
1OQC		The crystal structure of augmenter of liver regeneration: a mammalian FAD dependent sulfhydryl oxidase	2003-03-07	2003-04-15	Wu, C.-K.,Dailey, T.A.,Dailey, H.A.,Wang, B.-C.,Rose, J.P.	The refined crystal structure of augmenter of liver regeneration	INT.UNION CRYST.(MEETING)	1999	1	293	293
1J7G	12571243	Structure of YihZ from Haemophilus influenzae (HI0670), a D-Tyr-tRNA(Tyr) deacylase	2001-05-16	2003-04-22	Lim, K.,Tempczyk, A.,Bonander, N.,Toedt, J.,Howard, A.,Einsenstein, E.,Herzberg, O.	A Catalytic Mechanism for D-Tyr-tRNATyr Deacylase Based on the Crystal  Structure of Hemophilus influenzae HI0670	J.Biol.Chem.	2003	278	13496	13502
1NQG	12652322	OUTER MEMBRANE COBALAMIN TRANSPORTER (BTUB) FROM E. COLI, WITH BOUND CALCIUM	2003-01-21	2003-04-29	CHIMENTO, D.P.,MOHANTY, A.K.,KADNER, R.J.,WIENER, M.C.	Substrate-induced transmembrane signaling in the cobalamin transporter BtuB	Nat.Struct.Biol.	2003	10	394	401
1P4O	14501110	Structure of Apo unactivated IGF-1R KInase domain at 1.5A resolution.	2003-04-23	2003-04-29	Munshi, S.,Hall, D.L.,Kornienko, M.,Darke, P.L.,Kuo, L.C.	Structure of apo, unactivated insulin-like growth factor-1 receptor kinase at 1.5 A resolution.	Acta Crystallogr.,Sect.D	2003	59	1725	1730
1MFP	12699381	E. coli Enoyl Reductase in complex with NAD and SB611113	2002-08-13	2003-05-06	Seefeld, M.A.,Miller, W.H.,Newlander, K.A.,Burgess, W.J.,DeWolf Jr., W.E.,Elkins, P.A.,Head, M.S.,Jakas, D.R.,Janson, C.A.,Keller, P.M.,Manley, P.J.,Moore, T.D.,Payne, D.J.,Pearson, S.,Polizzi, B.J.,Qiu, X.,Rittenhouse, S.F.,Uzinskas, I.N.,Wallis, N.G.,Huffman, W.F.	Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK	J.MED.CHEM.	2003	46	1627	1635
1O1R	12667062	Structure of FPT bound to GGPP	2003-01-14	2003-05-06	Turek-Etienne, T.C.,Strickland, C.L.,Distefano, M.D.	Biochemical and Structural Studies with Prenyl Diphosphate Analogues Provide Insights  into Isoprenoid Recognition by Protein Farnesyl Transferase	Biochemistry	2003	42	3716	3724
1OXW	12779324	The Crystal Structure of SeMet Patatin	2003-04-03	2003-05-27	Rydel, T.J.,Williams, J.M.,Krieger, E.,Moshiri, F.,Stallings, W.C.,Brown, S.M.,Pershing, J.C.,Purcell, J.P.,Alibhai, M.F.	The Crystal Structure, Mutagenesis, and Activity Studies Reveal that Patatin Is a  Lipid Acyl Hydrolase with a Ser-Asp Catalytic Dyad	Biochemistry	2003	42	6696	6708
1PDU	12809604	Ligand-binding domain of Drosophila orphan nuclear receptor DHR38	2003-05-20	2003-06-10	Baker, K.D.,Shewchuk, L.M.,Korlova, T.,Makishima, M.,Hassell, A.M.,Wisely, B.,Caravella, J.A.,Lambert, M.H.,Reinking, J.L.,Krause, H.,Thummel, C.S.,Wilson, T.M.,Mangelsdorf, D.J.	The Drosophila orphan nuclear receptor DHR38 mediates an atypical ecdysteroid signaling pathway.	Cell(Cambridge,Mass.)	2003	113	731	742
1JOP	16077096	YHCH protein (HI0227)	2001-07-30	2003-06-17	Teplyakov, A.,Obmolova, G.,Toedt, J.,Galperin, M.Y.,Gilliland, G.L.	Crystal structure of the bacterial YhcH protein indicates a role in sialic acid catabolism.	J.Bacteriol.	2005	187	5520	5527
1J9A		OLIGORIBONUCLEASE	2001-05-24	2003-06-24	Bonander, N.,Tordova, M.,Ladner, J.E.,Eisenstein, E.,Gilliland, G.L.	The Crystal Structure of Haemophilus Influenzae HI1715, an Oligoribonuclease	To be Published	0	0	0	0
1JOS		Ribosome Binding Factor A(rbfA)	2001-07-30	2003-06-24	Bonander, N.,Tordova, M.,Howard, A.J.,Eisenstein, E.,Gilliland, G.L.	The 1.7-A Crystal Structure of HI1288 - Ribosome Binding Factor A (rbfA), a Cold Response Protein	To be Published	0	0	0	0
1JOV		Crystal Structure Analysis of HI1317	2001-07-31	2003-06-24	Bonander, N.,Tordova, M.,Howard, A.J.,Eisenstein, E.,Gilliland, G.	Crystal 1.57-A Crystal Structure of HI1317	TO BE PUBLISHED	0	0	0	0
1NIJ	14696199	YJIA PROTEIN	2002-12-24	2003-06-24	Khil, P.P.,Obmolova, G.,Teplyakov, A.,Howard, A.J.,Gilliland, G.L.,Camerini-Otero, R.D.	Crystal structure of the Escherichia coli YjiA protein suggests a GTP-dependent regulatory function.	Proteins	2004	54	371	374
1LQA	14519207	TAS PROTEIN FROM ESCHERICHIA COLI IN COMPLEX WITH NADPH	2002-05-09	2003-07-08	Obmolova, G.,Teplyakov, A.,Khil, P.P.,Howard, A.J.,Camerini-Otero, R.D.,Gilliland, G.L.	Crystal structure of the Escherichia coli Tas protein, an NADP(H)-dependent aldo-keto reductase	PROTEINS: STRUCT.,FUNCT.,GENET	2003	53	323	325
1P1I	12832758	Crystal structure of the NAD+-bound 1L-myo-inositol 1-phosphate synthase	2003-04-12	2003-07-08	Jin, X.,Geiger, J.H.	Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase.	Acta Crystallogr.,Sect.D	2003	59	1154	1164
1P1J	12832758	Crystal structure of the 1L-myo-inositol 1-phosphate synthase complexed with NADH	2003-04-12	2003-07-08	Jin, X.,Geiger, J.H.	Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase.	Acta Crystallogr.,Sect.D	2003	59	1154	1164
1P1K	12832758	Crystal structure of the 1L-myo-inositol 1-phosphate synthase complexed with NADH in the presence of EDTA	2003-04-12	2003-07-08	Jin, X.,Geiger, J.H.	Structures of NAD(+)- and NADH-bound 1-l-myo-inositol 1-phosphate synthase.	Acta Crystallogr.,Sect.D	2003	59	1154	1164
1P8D	12736258	X-Ray Crystal Structure of LXR Ligand Binding Domain with 24(S),25-epoxycholesterol	2003-05-06	2003-07-08	Williams, S.,Bledsoe, R.K.,Collins, J.L.,Boggs, S.,Lambert, M.H.,Miller, A.B.,Moore, J.,McKee, D.D.,Moore, L.,Nichols, J.,Parks, D.,Watson, M.,Wisely, B.,Willson, T.M.	X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by a histidine-tryptophan switch.	J.Biol.Chem.	2003	278	27138	27143
1P1R	12855684	Horse liver alcohol dehydrogenase complexed with NADH and R-N-1-methylhexylformamide	2003-04-13	2003-07-15	Venkataramaiah, T.H.,Plapp, B.V.	Formamides mimic aldehydes and inhibit liver alcohol dehydrogenases and ethanol metabolism	J.Biol.Chem.	2003	278	36699	36706
1LTK		CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE FROM PLASMODIUM FALCIPARUM, IN THE OPEN CONFORMATION	2002-05-20	2003-07-29	Chattopadhyay, D.,Pal, B.,Smith, C.D.	CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE KINASE FROM PLASMODIUM FALCIPARUM	To be Published	0	0	0	0
1PA1	12748196	Crystal structure of the C215D mutant of protein tyrosine phosphatase 1B	2003-05-13	2003-08-05	Romsicki, Y.,Scapin, G.,Beaulieu-Audy, V.,Patel, S.,Becker, J.W.,Kennedy, B.P.,Asante-Appiah, E.	Functional characterization and crystal structure of the C215D mutant of protein-tyrosine phosphatase-1B	J.Biol.Chem.	2003	278	29009	29015
1I2K		AMINODEOXYCHORISMATE LYASE FROM ESCHERICHIA COLI	2001-02-09	2003-09-02	Jensen, P.Y.,Parsons, J.F.,Fisher, K.E.,Pachikara, A.S.,Tordova, M.,Howard, A.J.,Eisenstein, E.,Ladner, J.E.	Structure and Mechanism of Escherichia coli Aminodeoxychorismate Lyase	To be Published	0	0	0	0
1I2L		DEOXYCHORISMATE LYASE FROM ESCHERICHIA COLI WITH INHIBITOR	2001-02-09	2003-09-02	Jensen, P.Y.,Parsons, J.F.,Fisher, K.E.,Pachikara, A.S.,Tordova, M.,Howard, A.J.,Eisenstein, E.,Ladner, J.E.	Structure and Mechanism of Escherichia coli Aminodeoxychorismate Lyase	To be Published	0	0	0	0
1OUK	12897767	The structure of p38 alpha in complex with a pyridinylimidazole inhibitor	2003-03-24	2003-09-02	Fitzgerald, C.E.,Patel, S.B.,Becker, J.W.,Cameron, P.M.,Zaller, D.,Pikounis, V.B.,O'Keefe, S.J.,Scapin, G.	Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity	Nat.Struct.Biol.	2003	10	764	769
1OUY	12897767	The structure of p38 alpha in complex with a dihydropyrido-pyrimidine inhibitor	2003-03-25	2003-09-02	Fitzgerald, C.E.,Patel, S.B.,Becker, J.W.,Cameron, P.M.,Zaller, D.,Pikounis, V.B.,O'Keefe, S.J.,Scapin, G.	Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity	Nat.Struct.Biol.	2003	10	764	769
1OVE	12897767	The structure of p38 alpha in complex with a dihydroquinolinone	2003-03-26	2003-09-02	Fitzgerald, C.E.,Patel, S.B.,Becker, J.W.,Cameron, P.M.,Zaller, D.,Pikounis, V.B.,O'Keefe, S.J.,Scapin, G.	Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity	Nat.Struct.Biol.	2003	10	764	769
1PMN	12954329	Crystal structure of JNK3 in complex with an imidazole-pyrimidine inhibitor	2003-06-11	2003-09-09	Scapin, G.,Patel, S.B.,Lisnock, J.,Becker, J.W.,LoGrasso, P.V.	The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity	Chem.Biol.	2003	10	705	712
1PMU	12954329	The crystal structure of JNK3 in complex with a phenantroline inhibitor	2003-06-11	2003-09-09	Scapin, G.,Patel, S.B.,Lisnock, J.,Becker, J.W.,LoGrasso, P.V.	The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity	Chem.Biol.	2003	10	705	712
1PMV	12954329	The structure of JNK3 in complex with a dihydroanthrapyrazole inhibitor	2003-06-11	2003-09-09	Scapin, G.,Patel, S.B.,Lisnock, J.,Becker, J.W.,LoGrasso, P.V.	The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity	Chem.Biol.	2003	10	705	712
1PXX	12925531	CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2	2003-07-07	2003-09-09	Rowlinson, S.W.,Kiefer, J.R.,Prusakiewicz, J.J.,Pawlitz, J.L.,Kozak, K.R.,Kalgutkar, A.S.,Stallings, W.C.,Kurumbail, R.G.,Marnett, L.J.	A Novel Mechanism of Cyclooxygenase-2 Inhibition Involving Interactions with Ser-530 and Tyr-385.	J.Biol.Chem.	2003	278	45763	45769
1ORJ	12958592	FLAGELLAR EXPORT CHAPERONE	2003-03-13	2003-09-16	Evdokimov, A.G.,Phan, J.,Tropea, J.E.,Routzahn, K.M.,Peters III, H.K.,Pokross, M.,Waugh, D.S.	Similar modes of polypeptide recognition by export chaperones in flagellar biosynthesis and type III secretion	Nat.Struct.Biol.	2003	10	789	793
1Q6J	14516196	THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 2	2003-08-13	2003-09-30	Scapin, G.,Patel, S.B.,Becker, J.W.,Wang, Q.,Desponts, C.,Waddleton, D.,Skorey, K.,Cromlish, W.,Bayly, C.,Therien, M.,Gauthier, J.Y.,Li, C.S.,Lau, C.K.,Ramachandran, C.,Kennedy, B.P.,Asante-Appiah, E.	The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B	Biochemistry	2003	42	11451	11459
1Q6M	14516196	THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 3	2003-08-13	2003-09-30	Scapin, G.,Patel, S.B.,Becker, J.W.,Wang, Q.,Desponts, C.,Waddleton, D.,Skorey, K.,Cromlish, W.,Bayly, C.,Therien, M.,Gauthier, J.Y.,Li, C.S.,Lau, C.K.,Ramachandran, C.,Kennedy, B.P.,Asante-Appiah, E.	The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B	Biochemistry	2003	42	11451	11459
1Q6N	14516196	THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 4	2003-08-13	2003-09-30	Scapin, G.,Patel, S.B.,Becker, J.W.,Wang, Q.,Desponts, C.,Waddleton, D.,Skorey, K.,Cromlish, W.,Bayly, C.,Therien, M.,Gauthier, J.Y.,Li, C.S.,Lau, C.K.,Ramachandran, C.,Kennedy, B.P.,Asante-Appiah, E.	The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B	Biochemistry	2003	42	11451	11459
1Q6T	14516196	THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 11	2003-08-13	2003-09-30	Scapin, G.,Patel, S.B.,Becker, J.W.,Wang, Q.,Desponts, C.,Waddleton, D.,Skorey, K.,Cromlish, W.,Bayly, C.,Therien, M.,Gauthier, J.Y.,Li, C.S.,Lau, C.K.,Ramachandran, C.,Kennedy, B.P.,Asante-Appiah, E.	The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B	Biochemistry	2003	42	11451	11459
1NU1	12885240	Crystal Structure of Mitochondrial Cytochrome bc1 Complexed with 2-nonyl-4-hydroxyquinoline N-oxide (NQNO)	2003-01-30	2003-10-07	Gao, X.,Wen, X.,Esser, L.,Quinn, B.,Yu, L.,Yu, C.-A.,Xia, D.	Structural basis for the quinone reduction in the bc(1) complex: a comparative analysis of crystal structures of mitochondrial cytochrome bc(1) with bound substrate and inhibitors at the Q(i) site	Biochemistry	2003	42	9067	9080
1MXF	16168672	Crystal Structure of Inhibitor Complex of Putative Pteridine Reductase 2 (PTR2) from Trypanosoma cruzi	2002-10-02	2003-10-14	Schormann, N.,Pal, B.,Senkovich, O.,Carson, M.,Howard, A.,Smith, C.,Delucas, L.,Chattopadhyay, D.	Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.	J.Struct.Biol.	2005	152	64	75
1MXH	16168672	Crystal Structure of Substrate Complex of Putative Pteridine Reductase 2 (PTR2) from Trypanosoma cruzi	2002-10-02	2003-10-14	Schormann, N.,Pal, B.,Senkovich, O.,Carson, M.,Howard, A.,Smith, C.,Delucas, L.,Chattopadhyay, D.	Crystal structure of Trypanosoma cruzi pteridine reductase 2 in complex with a substrate and an inhibitor.	J.Struct.Biol.	2005	152	64	75
1Q8H	14586470	Crystal structure of porcine osteocalcin	2003-08-21	2003-11-11	Hoang, Q.Q.,Sicheri, F.,Howard, A.J.,Yang, D.S.	Bone recognition mechanism of porcine osteocalcin from crystal structure.	Nature	2003	425	977	980
1MW5	15229888	Structure of HI1480 from Haemophilus influenzae	2002-09-27	2003-11-18	Lim, K.,Sarikaya, E.,Galkin, A.,Krajewski, W.,Pullalarevu, S.,Shin, J.H.,Kelman, Z.,Howard, A.,Herzberg, O.	Novel structure and nucleotide binding properties of HI1480 from Haemophilus influenzae: a protein with no known sequence homologues	PROTEINS: STRUCT.,FUNCT.,GENET	2004	56	564	571
1MWW		THE STRUCTURE OF THE HYPOTHETICAL PROTEIN HI1388.1 FROM HAEMOPHILUS INFLUENZAE REVEALS A TAUTOMERASE/MIF FOLD	2002-10-01	2003-11-18	Lehmann, C.,Pullalarevu, S.,Krajewski, W.,Galkin, A.,Howard, A.,Herzberg, O.	Structure of the Hypothetical Protein HI1388.1 from Haemophilus influenzae	To be Published	0	0	0	0
1MWQ	15779043	Structure of HI0828, a Hypothetical Protein from Haemophilus influenzae with a Putative Active-Site Phosphohistidine	2002-09-30	2003-11-25	Willis, M.A.,Song, F.,Zhuang, Z.,Krajewski, W.,Chalamasetty, V.R.,Reddy, P.,Howard, A.,Dunaway-Mariano, D.,Herzberg, O.	Structure of YciI from Haemophilus influenzae (HI0828) reveals a ferredoxin-like alpha/beta-fold with a histidine/aspartate centered catalytic site	Proteins	2005	59	648	652
1IZM	15317022	Structure of ygfB from Haemophilus influenzae (HI0817), a Conserved Hypothetical Protein	2002-10-09	2003-12-02	Galkin, A.,Sarikaya, E.,Lehmann, C.,Howard, A.,Herzberg, O.	X-ray structure of HI0817 from Haemophilus influenzae: protein of unknown function with a novel fold.	Proteins	2004	57	874	877
1Q0B	14672662	Crystal structure of the motor protein KSP in complex with ADP and monastrol	2003-07-15	2004-01-13	Yan, Y.,Sardana, V.,Xu, B.,Homnick, C.,Halczenko, W.,Buser, C.A.,Schaber, M.,Hartman, G.D.,Huber, H.E.,Kuo, L.C.	Inhibition of a mitotic motor protein: where, how, and conformational consequences	J.Mol.Biol.	2004	335	547	554
1RXX	14701825	Structure of arginine deiminase	2003-12-18	2004-01-13	Galkin, A.,Kulakova, L.,Sarikaya, E.,Lim, K.,Howard, A.,Herzberg, O.	Structural insight into arginine degradation by arginine deiminase, an antibacterial and parasite drug target.	J.Biol.Chem.	2004	279	14001	14008
1R39	14726206	THE STRUCTURE OF P38ALPHA	2003-10-01	2004-01-20	Patel, S.B.,Cameron, P.M.,Frantz-Wattley, B.,O'Neill, E.,Becker, J.W.,Scapin, G.	Lattice stabilization and enhanced diffraction in human p38 alpha crystals by protein engineering.	Biochim.Biophys.Acta	2004	1696	67	73
1R3C	14726206	THE STRUCTURE OF P38ALPHA C162S MUTANT	2003-10-01	2004-01-20	Patel, S.B.,Cameron, P.M.,Frantz-Wattley, B.,O'Neill, E.,Becker, J.W.,Scapin, G.	Lattice stabilization and enhanced diffraction in human p38 alpha crystals by protein engineering.	Biochim.Biophys.Acta	2004	1696	67	73
1NMN		Structure of yqgF from Escherichia coli, a hypothetical protein	2003-01-10	2004-03-02	Galkin, A.,Sarikaya, E.,Krajewski, W.,Howard, A.,Herzberg, O.	Structure of yqgF from Escherichia coli, a hypothetical protein	To be Published	0	0	0	0
1NU0		Structure of the double mutant (L6M; F134M, SeMet form) of yqgF from Escherichia coli, a hypothetical protein	2003-01-30	2004-03-02	Galkin, A.,Sarikaya, E.,Krajewski, W.,Howard, A.,Herzberg, O.	Structure of yqgF from Escherichia coli, a hypothetical protein	To be Published	0	0	0	0
1PRY	14975761	Structure Determination of Fibrillarin Homologue From Hyperthermophilic Archaeon Pyrococcus furiosus (Pfu-65527)	2003-06-20	2004-03-09	Deng, L.,Starostina, N.G.,Liu, Z.-J.,Rose, J.P.,Terns, R.M.,Terns, M.P.,Wang, B.-C.,Southeast Collaboratory for Structural Genomics	Structure determination of fibrillarin from the hyperthermophilic archaeon Pyrococcus furiosus	Biochem.Biophys.Res.Commun.	2004	315	726	732
1ROV	14971933	Lipoxygenase-3 Treated with Cumene Hydroperoxide	2003-12-02	2004-03-16	Vahedi-Faridi, A.,Brault, P.A.,Shah, P.,Kim, Y.W.,Dunham, W.R.,Funk, M.O.	Interaction between non-heme iron of lipoxygenases and cumene hydroperoxide: basis for enzyme activation, inactivation, and inhibition	J.Am.Chem.Soc.	2004	126	2006	2015
1QYB	15023070	X-ray crystal structure of Desulfovibrio vulgaris rubrerythrin with zinc substituted into the [Fe(SCys)4] site and alternative diiron site structures	2003-09-10	2004-03-30	Jin, S.,Kurtz, D.M.,Liu, Z.J.,Rose, J.,Wang, B.C.	X-ray Crystal Structure of Desulfovibrio vulgaris Rubrerythrin with Zinc Substituted into the [Fe(SCys)(4)] Site and Alternative Diiron Site Structures.	Biochemistry	2004	43	3204	3213
1NI1	12699757	Imidazole and cyanophenyl farnesyl transferase inhibitors	2002-12-20	2004-04-06	Tong, Y.,Lin, N.H.,Wang, L.,Hasvold, L.,Wang, W.,Leonard, N.,Li, T.,Li, Q.,Cohen, J.,Gu, W.Z.,Zhang, H.,Stoll, V.,Bauch, J.,Marsh, K.,Rosenberg, S.H.,Sham, H.L.	Discovery of potent imidazole and cyanophenyl containing farnesyltransferase inhibitors with improved oral bioavailability.	Bioorg.Med.Chem.Lett.	2003	13	1571	1574
1SJ0	15084115	Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D	2004-03-02	2004-04-27	Kim, S.,Wu, J.Y.,Birzin, E.T.,Frisch, K.,Chan, W.,Pai, L.Y.,Yang, Y.T.,Mosley, R.T.,Fitzgerald, P.M.,Sharma, N.,Dahllund, J.,Thorsell, A.G.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen Receptor Ligands. II. Discovery of Benzoxathiins as Potent, Selective Estrogen Receptor alpha Modulators.	J.Med.Chem.	2004	47	2171	2175
1RHJ	15115390	CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-3 WITH A PRYAZINONE INHIBITOR	2003-11-14	2004-05-11	Becker, J.W.,Rotonda, J.,Soisson, S.M.,Aspiotis, R.,Bayly, C.,Francoeur, S.,Gallant, M.,Garcia-Calvo, M.,Giroux, A.,Grimm, E.,Han, Y.,McKay, D.,Nicholson, D.W.,Peterson, E.,Renaud, J.,Roy, S.,Thornberry, N.,Zamboni, R.	Reducing the Peptidyl Features of Caspase-3 Inhibitors: A Structural Analysis.	J.Med.Chem.	2004	47	2466	2474
1SO2	15147193	CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B In COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR	2004-03-12	2004-05-11	Scapin, G.,Patel, S.B.,Chung, C.,Varnerin, J.P.,Edmondson, S.D.,Mastracchio, A.,Parmee, E.R.,Singh, S.B.,Becker, J.W.,Van Der Ploeg, L.H.,Tota, M.R.	Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity	Biochemistry	2004	43	6091	6100
1P9P	14583191	The Crystal Structure of a M1G37 tRNA Methyltransferase, TrmD	2003-05-12	2004-05-18	Elkins, P.A.,Watts, J.M.,Zalacain, M.,Van Thiel, A.,Vitaszka, P.R.,Redlak, M.,Andraos-Selim, C.,Rastinejad, F.,Holmes, W.M.	Insights into Catalysis by a Knotted TrmD tRNA Methyltransferase.	J.Mol.Biol.	2003	333	931	949
1RL9	14978299	Crystal structure of Creatine-ADP arginine kinase ternary complex	2003-11-25	2004-05-25	Azzi, A.,Clark, S.A.,Ellington, W.R.,Chapman, M.S.	The role of phosphagen specificity loops in arginine kinase.	Protein Sci.	2004	13	575	585
1RM0	14684747	Crystal Structure of Myo-Inositol 1-Phosphate Synthase From Saccharomyces cerevisiae In Complex With NAD+ and 2-deoxy-D-glucitol 6-(E)-vinylhomophosphonate	2003-11-26	2004-05-25	Jin, X.,Foley, K.M.,Geiger, J.H.	The structure of the 1L-myo-inositol-1-phosphate synthase-NAD+-2-deoxy-D-glucitol 6-(E)-vinylhomophosphonate complex demands a revision of the enzyme mechanism.	J.Biol.Chem.	2004	279	13889	13895
1OZA	15272161	Crystal Structure of the R103L Mutant of Aspartate Semialdehyde Dehydrogenase from Haemophilus influenzae	2003-04-08	2004-06-08	Blanco, J.,Moore, R.A.,Faehnle, C.R.,Coe, D.M.,Viola, R.E.	The role of substrate-binding groups in the mechanism of aspartate-beta-semialdehyde dehydrogenase.	Acta Crystallogr.,Sect.D	2004	60	1388	1395
1R44		Crystal Structure of VanX	2003-10-03	2004-06-15	Bussiere, D.E.,Pratt, S.D.,Katz, L.,Severin, J.M.,Holzman, T.,Park, C.H.	The Structure of VanX Reveals a Novel Amino-Dipeptidase Involved in Mediating Transposon-Based Vancomycin Resistance	Mol.Cell	1998	2	75	84
1S2Z	15134924	X-ray crystal structure of Desulfovibrio vulgaris Rubrerythrin with displacement of iron by zinc at the diiron Site	2004-01-12	2004-06-22	Jin, S.,Kurtz Jr., D.M.,Liu, Z.-J.,Rose, J.,Wang, B.-C.	Displacement of iron by zinc at the diiron site of Desulfovibrio vulgaris rubrerythrin: X-ray crystal structure and anomalous scattering analysis	J.Inorg.Biochem.	2004	98	786	796
1S30	15134924	X-ray crystal structure of Desulfovibrio vulgaris Rubrerythrin with displacement of iron by zinc at the diiron Site	2004-01-12	2004-06-22	Jin, S.,Kurtz Jr., D.M.,Liu, Z.-J.,Rose, J.,Wang, B.-C.	Displacement of iron by zinc at the diiron site of Desulfovibrio vulgaris rubrerythrin: X-ray crystal structure and anomalous scattering analysis	J.Inorg.Biochem.	2004	98	786	796
1SR7	15189034	Progesterone Receptor Hormone Binding Domain with Bound Mometasone Furoate	2004-03-22	2004-06-22	Madauss, K.P.,Deng, S.-J.,Austin, R.J.,Lambert, M.H.,McLay, I.,Pritchard, J.,Short, S.A.,Stewart, E.L.,Uings, I.J.,Williams, S.P.	Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes	J.Med.Chem.	2004	47	3381	3387
1PY5	15177479	Crystal Structure of TGF-beta receptor I kinase with inhibitor	2003-07-08	2004-07-13	Sawyer, J.S.,Beight, D.W.,Britt, K.S.,Anderson, B.D.,Campbell, R.M.,Goodson, T.,Herron, D.K.,Li, H.Y.,McMillen, W.T.,Mort, N.,Parsons, S.,Smith, E.C.,Wagner, J.R.,Yan, L.,Zhang, F.,Yingling, J.M.	Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.	Bioorg.Med.Chem.Lett.	2004	14	3581	3584
1PYE	14749470	Crystal structure of CDK2 with inhibitor	2003-07-08	2004-07-13	Hamdouchi, C.,Keyser, H.,Collins, E.,Jaramillo, C.,De Diego, J.E.,Spencer, C.D.,Dempsey, J.A.,Anderson, B.D.,Leggett, T.,Stamm, N.B.,Schultz, R.M.,Watkins, S.A.,Cocke, K.,Lemke, S.,Burke, T.F.,Beckmann, R.P.,Dixon, J.T.,Gurganus, T.M.,Rankl, N.B.,Houck, K.A.,Zhang, F.,Vieth, M.,Espinosa, J.,Timm, D.E.,Campbell, R.M.,Patel, B.K.,Brooks, H.B.	The discovery of a new structural class of cyclin-dependent kinase inhibitors, aminoimidazo[1,2-a]pyridines.	MOL.CANCER THER.	2004	3	1	9
1T3N	15254543	Structure of the catalytic core of DNA polymerase Iota in complex with DNA and dTTP	2004-04-27	2004-07-20	Nair, D.T.,Johnson, R.E.,Prakash, S.,Prakash, L.,Aggarwal, A.K.	Replication by human DNA polymerase-iota occurs by Hoogsteen base-pairing.	Nature	2004	430	377	380
1SD0	15236576	Structure of arginine kinase C271A mutant	2004-02-12	2004-07-27	Gattis, J.L.,Ruben, E.,Fenley, M.O.,Ellington, W.R.,Chapman, M.S.	The active site cysteine of arginine kinase: structural and functional analysis of partially active mutants	Biochemistry	2004	43	8680	8689
1SQN	15189034	Progesterone Receptor Ligand Binding Domain with bound Norethindrone	2004-03-19	2004-07-27	Madauss, K.P.,Deng, J.-S.,Austin, R.J.H.,Lambert, M.H.,McLay, I.,Pritchard, J.,Short, S.A.,Stewart, E.L.,Uings, I.J.,Williams, S.P.	Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes	J.Med.Chem.	2004	47	3381	3387
1TOV	12221106	Structural genomics of Caenorhabditis elegans: CAP-GLY domain of F53F4.3	2004-06-15	2004-07-27	Li, S.,Finley, J.,Liu, Z.J.,Qiu, S.H.,Luan, C.H.,Carson, M.,Tsao, J.,Johnson, D.,Lin, G.,Zhao, J.,Thomas, W.,Nagy, L.A.,Sha, B.,Delucas, L.J.,Wang, B.C.,Luo, M.	Crystal Structure of the Cytoskeleton-Associated Protein Glycine-Rich (CAP-Gly) Domain	J.Biol.Chem.	2002	277	48596	48601
1R8G	15211520	Structure and function of YbdK	2003-10-24	2004-08-17	Lehmann, C.,Doseeva, V.,Pullalarevu, S.,Krajewski, W.,Howard, A.,Herzberg, O.	YbdK is a carboxylate-amine ligase with a gamma-glutamyl:Cysteine ligase activity: crystal structure and enzymatic assays	PROTEINS: STRUCT.,FUNCT.,GENET	2004	56	376	383
1U0K		The structure of a Predicted Epimerase PA4716 from Pseudomonas aeruginosa	2004-07-13	2004-09-14	Cuff, M.E.,Ginell, S.J.,Rotella, F.J.,Xu, X.,Savchenko, A.,Edwards, A.,Joachimiak, A.	The structure of hypothetical protein PA4716 from Pseudomonas aeruginosa	TO BE PUBLISHED	0	0	0	0
1TU6	15341947	Cathepsin K complexed with a ketoamide inhibitor	2004-06-24	2004-09-21	Barrett, D.G.,Catalano, J.G.,Deaton, D.N.,Hassell, A.M.,Long, S.T.,Miller, A.B.,Miller, L.R.,Shewchuk, L.M.,Wells-Knecht, K.J.,Willard, D.H.,Wright, L.L.	Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with improved pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions	BIOORG.MED.CHEM.LETT.	2004	14	4897	4902
1U8T	15351654	Crystal structure of CheY D13K Y106W alone and in complex with a FliM peptide	2004-08-06	2004-10-05	Dyer, C.M.,Quillin, M.L.,Campos, A.,Lu, J.,McEvoy, M.M.,Hausrath, A.C.,Westbrook, E.M.,Matsumura, P.,Matthews, B.W.,Dahlquist, F.W.	Structure of the Constitutively Active Double Mutant CheY(D13K Y106W) Alone and in Complex with a FliM Peptide	J.Mol.Biol.	2004	342	1325	1335
1XG5		Structure of human putative dehydrogenase MGC4172 in complex with NADP	2004-09-16	2004-10-05	Kavanagh, K.,Ng, S.,Sharma, S.,Vedadi, M.,von Delft, F.,Walker, J.R.,dhe Paganon, S.,Bray, J.,Oppermann, U.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.	Structural Genomics Consortium: Structure of the putative human dehydrogenase MGC4172	To be Published	0	0	0	0
1X92	18056714	CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PHOSPHOHEPTOSE ISOMERASE IN COMPLEX WITH REACTION PRODUCT D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE	2004-08-19	2004-10-26	Taylor, P.L.,Blakely, K.M.,de Leon, G.P.,Walker, J.R.,McArthur, F.,Evdokimova, E.,Zhang, K.,Valvano, M.A.,Wright, G.D.,Junop, M.S.	Structure and function of sedoheptulose-7-phosphate isomerase, a critical enzyme for lipopolysaccharide biosynthesis and a target for antibiotic adjuvants.	J.Biol.Chem.	2008	283	2835	2845
1XR5	15296746	Crystal Structure of the RNA-dependent RNA Polymerase 3D from human rhinovirus serotype 14	2004-10-13	2004-10-26	Love, R.A.,Maegley, K.A.,Yu, X.,Ferre, R.A.,Lingardo, L.K.,Diehl, W.,Parge, H.E.,Dragovich, P.S.,Fuhrman, S.A.	The Crystal Structure of the RNA-Dependent RNA Polymerase from Human Rhinovirus: A Dual-Function Target for Common Cold Antiviral Therapy	Structure	2004	12	1533	1544
1XSV		X-ray crystal structure of conserved hypothetical UPF0122 protein SAV1236 from Staphylococcus aureus subsp. aureus Mu50	2004-10-20	2004-10-26	Walker, J.R.,Xu, X.,Virag, C.,McDonald, M.-L.,Houston, S.,Buzadzija, K.,Vedadi, M.,Dharamsi, A.,Fiebig, K.M.,Savchenko, A.	1.7 Angstrom Crystal Structure of Conserved Hypothetical UPF0122 Protein SAV1236 From Staphylococcus aureus	To be Published	0	0	0	0
1RDT	15056000	Crystal Structure of a new rexinoid bound to the RXRalpha ligand binding doamin in the RXRalpha/PPARgamma heterodimer	2003-11-06	2004-11-09	Haffner, C.D.,Lenhard, J.M.,Miller, A.B.,McDougald, D.L.,Dwornik, K.,Ittoop, O.R.,Gampe Jr., R.T.,Xu, H.E.,Blanchard, S.,Montana, V.G.,Consler, T.G.,Bledsoe, R.K.,Ayscue, A.,Croom, D.	Structure-based design of potent retinoid X receptor alpha agonists.	J.Med.Chem.	2004	47	2010	2029
1XCC	17125854	1-Cys peroxidoxin from Plasmodium Yoelli	2004-09-01	2004-11-09	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
1XQ3	15525515	Crystal structure of the human androgen receptor ligand binding domain bound with R1881	2004-10-11	2004-11-16	He, B.,Gampe Jr., R.T.,Kole, A.J.,Hnat, A.T.,Stanley, T.B.,An, G.,Stewart, E.L.,Kalman, R.I.,Minges, J.T.,Wilson, E.M.	Structural basis for androgen receptor interdomain and coactivator interactions suggests a transition in nuclear receptor activation function dominance	Mol.Cell	2004	16	425	438
1S9I	15543157	X-ray structure of the human mitogen-activated protein kinase kinase 2 (MEK2)in a complex with ligand and MgATP	2004-02-04	2004-11-23	Ohren, J.F.,Chen, H.,Pavlovsky, A.,Whitehead, C.,Zhang, E.,Kuffa, P.,Yan, C.,McConnell, P.,Spessard, C.,Banotai, C.,Mueller, W.T.,Delaney, A.,Omer, C.,Sebolt-Leopold, J.,Dudley, D.T.,Leung, I.K.,Flamme, C.,Warmus, J.,Kaufman, M.,Barrett, S.,Tecle, H.,Hasemann, C.A.	Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.	Nat.Struct.Mol.Biol.	2004	11	1192	1197
1S9J	15543157	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP	2004-02-04	2004-11-23	Ohren, J.F.,Chen, H.,Pavlovsky, A.,Whitehead, C.,Zhang, E.,Kuffa, P.,Yan, C.,McConnell, P.,Spessard, C.,Banotai, C.,Mueller, W.T.,Delaney, A.,Omer, C.,Sebolt-Leopold, J.,Dudley, D.T.,Leung, I.K.,Flamme, C.,Warmus, J.,Kaufman, M.,Barrett, S.,Tecle, H.,Hasemann, C.A.	Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.	Nat.Struct.Mol.Biol.	2004	11	1192	1197
1XHC		NADH oxidase /nitrite reductase from Pyrococcus furiosus Pfu-1140779-001	2004-09-17	2004-11-23	Horanyi, P.,Tempel, W.,Weinberg, M.V.,Liu, Z.-J.,Shah, A.,Chen, L.,Lee, D.,SUGAR, F.J.,BRERETON, P.S.,IZUMI, M.,POOLE II, F.L.,SHAH, C.,Jenney Jr., F.E.,Arendall III, W.B.,Rose, J.P.,ADAMS, M.W.W.,Richardson, J.S.,Richardson, D.C.,Wang, B.-C.,Southeast Collaboratory for Structural Genomics	NADH oxidase /nitrite reductase from Pyrococcus furiosus Pfu-1140779-001	To be published	0	0	0	0
1XI8		Molybdenum cofactor biosynthesis protein from Pyrococcus furiosus Pfu-1657500-001	2004-09-21	2004-11-30	Zhou, W.,Zhao, M.,Chang, J.C.,Liu, Z.-J.,Chen, L.,Horanyi, P.,Xu, H.,Yang, H.,Habel, J.E.,Lee, D.,Chang, S.-H.,Rose, J.P.,Wang, B.-C.,Southeast Collaboratory for Structural Genomics	Molybdenum cofactor biosynthesis protein from Pyrococcus furiosus Pfu-1657500-001	To be published	0	0	0	0
1RO6	15003452	Crystal structure of PDE4B2B complexed with Rolipram (R & S)	2003-12-01	2004-12-07	Xu, R.X.,Rocque, W.J.,Lambert, M.H.,Vanderwall, D.E.,Luther, M.A.,Nolte, R.T.	Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.	J.Mol.Biol.	2004	337	355	365
1RO9	15003452	CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH 8-Br-AMP	2003-12-01	2004-12-07	Xu, R.X.,Rocque, W.J.,Lambert, M.H.,Vanderwall, D.E.,Luther, M.A.,Nolte, R.T.	Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.	J.Mol.Biol.	2004	337	355	365
1ROR	15003452	CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH AMP	2003-12-02	2004-12-07	Xu, R.X.,Rocque, W.J.,Lambert, M.H.,Vanderwall, D.E.,Luther, M.A.,Nolte, R.T.	Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.	J.Mol.Biol.	2004	337	355	365
1TJJ	15327957	Human GM2 Activator Protein PAF complex	2004-06-04	2004-12-07	Wright, C.S.,Mi, L.-Z.,Rastinejad, F.	Evidence for lipid packaging in the crystal structure of the GM2-activator complex with platelet activating factor	J.Mol.Biol.	2004	342	585	592
1XKK	15374980	EGFR kinase domain complexed with a quinazoline inhibitor- GW572016	2004-09-29	2004-12-07	Wood, E.R.,Truesdale, A.T.,McDonald, O.B.,Yuan, D.,Hassell, A.,Dickerson, S.H.,Ellis, B.,Pennisi, C.,Horne, E.,Lackey, K.,Alligood, K.J.,Rusnak, D.W.,Gilmer, T.M.,Shewchuk, L.	A unique structure for epidermal growth factor receptor bound to GW572016 (Lapatinib): relationships among protein conformation, inhibitor off-rate, and receptor activity in tumor cells.	Cancer Res.	2004	64	6652	6659
1XP1	15582421	HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 15	2004-10-07	2004-12-07	Blizzard, T.A.,Dininno, F.,Morgan, J.D.,Chen, H.Y.,Wu, J.Y.,Kim, S.,Chan, W.,Birzin, E.T.,Yang, Y.T.,Pai, L.Y.,Fitzgerald, P.M.,Sharma, N.,Li, Y.,Zhang, Z.,Hayes, E.C.,Dasilva, C.A.,Tang, W.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers.	Bioorg.Med.Chem.Lett.	2005	15	107	113
1XP6	15582421	HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16	2004-10-08	2004-12-07	Blizzard, T.A.,Dininno, F.,Morgan, J.D.,Chen, H.Y.,Wu, J.Y.,Kim, S.,Chan, W.,Birzin, E.T.,Yang, Y.T.,Pai, L.Y.,Fitzgerald, P.M.,Sharma, N.,Li, Y.,Zhang, Z.,Hayes, E.C.,Dasilva, C.A.,Tang, W.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers.	Bioorg.Med.Chem.Lett.	2005	15	107	113
1XP9	15582421	HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 18	2004-10-08	2004-12-07	Blizzard, T.A.,Dininno, F.,Morgan, J.D.,Chen, H.Y.,Wu, J.Y.,Kim, S.,Chan, W.,Birzin, E.T.,Yang, Y.T.,Pai, L.Y.,Fitzgerald, P.M.,Sharma, N.,Li, Y.,Zhang, Z.,Hayes, E.C.,Dasilva, C.A.,Tang, W.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers.	Bioorg.Med.Chem.Lett.	2005	15	107	113
1XPC	15582421	HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 19	2004-10-08	2004-12-07	Blizzard, T.A.,Dininno, F.,Morgan, J.D.,Chen, H.Y.,Wu, J.Y.,Kim, S.,Chan, W.,Birzin, E.T.,Yang, Y.T.,Pai, L.Y.,Fitzgerald, P.M.,Sharma, N.,Li, Y.,Zhang, Z.,Hayes, E.C.,Dasilva, C.A.,Tang, W.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 9: Dihydrobenzoxathiin SERAMs with alkyl substituted pyrrolidine side chains and linkers.	Bioorg.Med.Chem.Lett.	2005	15	107	113
1X81	15454228	Farnesyl transferase structure of Jansen compound	2004-08-16	2004-12-21	Li, Q.,Claiborne, A.,Li, T.,Hasvold, L.,Stoll, V.S.,Muchmore, S.,Jakob, C.G.,Gu, W.,Cohen, J.,Hutchins, C.,Frost, D.,Rosenberg, S.H.,Sham, H.L.	Design, synthesis, and activity of 4-quinolone and pyridone compounds as nonthiol-containing farnesyltransferase inhibitors.	Bioorg.Med.Chem.Lett.	2004	14	5367	5370
1TT8	16343413	CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION	2004-06-22	2004-12-28	Smith, N.,Roitberg, A.E.,Rivera, E.,Howard, A.,Holden, M.J.,Mayhew, M.,Kaistha, S.,Gallagher, D.T.	Structural analysis of ligand binding and catalysis in chorismate lyase.	Arch.Biochem.Biophys.	2006	445	72	80
1XV9	15610735	crystal structure of CAR/RXR heterodimer bound with SRC1 peptide, fatty acid, and 5b-pregnane-3,20-dione.	2004-10-27	2004-12-28	Xu, R.X.,Lambert, M.H.,Wisely, B.B.,Warren, E.N.,Weinert, E.E.,Waitt, G.M.,Williams, J.D.,Collins, J.L.,Moore, L.B.,Willson, T.M.,Moore, J.T.	A Structural Basis for Constitutive Activity in the Human CAR/RXRalpha Heterodimer.	Mol.Cell	2004	16	919	928
1XVP	15610735	crystal structure of CAR/RXR heterodimer bound with SRC1 peptide, fatty acid and CITCO	2004-10-28	2004-12-28	Xu, R.X.,Lambert, M.H.,Wisely, B.B.,Warren, E.N.,Weinert, E.E.,Waitt, G.M.,Williams, J.D.,Collins, J.L.,Moore, L.B.,Willson, T.M.,Moore, J.T.	A Structural Basis for Constitutive Activity in the Human CAR/RXRalpha Heterodimer.	Mol.Cell	2004	16	919	928
1YE3		HORSE LIVER ALCOHOL DEHYDROGENASE APOENZYME	2004-12-27	2005-01-11	Plapp, B.V.,Savarimuthu, B.R.,Ramaswamy, S.	Horse Liver Alcohol Dehydrogenase Apoenzyme	To be Published	0	0	0	0
1YDE	17067289	Crystal Structure of Human Retinal Short-Chain Dehydrogenase/Reductase 3	2004-12-23	2005-01-18	Lukacik, P.,Keller, B.,Bunkoczi, G.,Kavanagh, K.L.,Kavanagh, K.,Lee, W.H.,Hwa Lee, W.,Adamski, J.,Oppermann, U.	Structural and biochemical characterization of human orphan DHRS10 reveals a novel cytosolic enzyme with steroid dehydrogenase activity.	Biochem.J.	2007	402	419	427
1RW8	15177479	Crystal Structure of TGF-beta receptor I kinase with ATP site inhibitor	2003-12-16	2005-02-01	Sawyer, J.S.,Beight, D.W.,Britt, K.S.,Anderson, B.D.,Campbell, R.M.,Goodson Jr., T.,Herron, D.K.,Li, H.Y.,McMillen, W.T.,Mort, N.,Parsons, S.,Smith, E.C.,Wagner, J.R.,Yan, L.,Zhang, F.,Yingling, J.M.	Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.	Bioorg.Med.Chem.Lett.	2004	14	3581	3584
1YLI		Crystal structure of HI0827, a hexameric broad specificity acyl-coenzyme A thioesterase	2005-01-19	2005-02-01	Willis, M.A.,Zhuang, Z.,Song, F.,Howard, A.,Dunaway-Mariano, D.,Herzberg, O.	STRUCTURE OF HI0827, A THIOESTERASE ACTING ON SHORT-CHAIN ACYL-COA COMPOUNDS	To be Published	0	0	0	0
1X6I	15593094	Crystal structure of ygfY from Escherichia coli	2004-08-11	2005-02-08	Lim, K.,Doseeva, V.,Sarikaya Demirkan, E.,Pullalarevu, S.,Krajewski, W.,Galkin, A.,Howard, A.,Herzberg, O.	Crystal structure of the YgfY from Escherichia coli, a protein that may be involved in transcriptional regulation	Proteins	2005	58	759	763
1Y6Z	17125854	Middle domain of Plasmodium falciparum putative heat shock protein PF14_0417	2004-12-07	2005-02-08	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
1S3C	15295115	ARSENATE REDUCTASE C12S MUTANT FROM E. COLI	2004-01-13	2005-02-15	DeMel, S.,Shi, J.,Martin, P.,Rosen, B.P.,Edwards, B.F.	Arginine 60 in the ArsC arsenate reductase of E. coli plasmid R773 determines the chemical nature of the bound As(III) product.	Protein Sci.	2004	13	2330	2340
1YP2	15692569	Crystal structure of potato tuber ADP-glucose pyrophosphorylase	2005-01-29	2005-03-15	Jin, X.,Ballicora, M.A.,Preiss, J.,Geiger, J.H.	Crystal structure of potato tuber ADP-glucose pyrophosphorylase.	Embo J.	2005	24	694	704
1Z3I	15806108	Structure of the SWI2/SNF2 chromatin remodeling domain of eukaryotic Rad54	2005-03-12	2005-04-05	Thoma, N.H.,Czyzewski, B.K.,Alexeev, A.A.,Mazin, A.V.,Kowalczykowski, S.C.,Pavletich, N.P.	Structure of the SWI2/SNF2 chromatin-remodeling domain of eukaryotic Rad54.	Nat.Struct.Mol.Biol.	2005	12	350	356
1Z6G	17125854	Crystal structure of guanylate kinase from Plasmodium falciparum	2005-03-22	2005-04-05	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
1Z81	17125854	Crystal Structure of cyclophilin from Plasmodium yoelii.	2005-03-29	2005-04-05	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
1R77	16257954	Crystal structure of the cell wall targeting domain of peptidylglycan hydrolase ALE-1	2003-10-20	2005-04-12	Lu, J.Z.,Fujiwara, T.,Komatsuzawa, H.,Sugai, M.,Sakon, J.	Cell Wall-targeting Domain of Glycylglycine Endopeptidase Distinguishes among Peptidoglycan Cross-bridges.	J.Biol.Chem.	2006	281	549	558
1YRS	15808464	Crystal structure of KSP in complex with inhibitor 1	2005-02-04	2005-04-12	Cox, C.D.,Breslin, M.J.,Mariano, B.J.,Coleman, P.J.,Buser, C.A.,Walsh, E.S.,Hamilton, K.,Huber, H.E.,Kohl, N.E.,Torrent, M.,Yan, Y.,Kuo, L.C.,Hartman, G.D.	Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP	BIOORG.MED.CHEM.LETT.	2005	15	2041	2045
1YVF	15863301	Hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00729145	2005-02-15	2005-04-19	Pfefferkorn, J.A.,Greene, M.L.,Nugent, R.A.,Gross, R.J.,Mitchell, M.A.,Finzel, B.C.,Harris, M.S.,Wells, P.A.,Shelly, J.A.,Anstadt, R.A.,Kilkuskie, R.E.,Kopta, L.A.,Schwende, F.J.	Inhibitors of HCV NS5B polymerase. Part 1: Evaluation of the southern region of (2Z)-2-(benzoylamino)-3-(5-phenyl-2-furyl)acrylic acid.	Bioorg.Med.Chem.Lett.	2005	15	2481	2486
1ZCT	15849187	structure of glycogenin truncated at residue 270 in a complex with UDP	2005-04-13	2005-04-26	Hurley, T.D.,Stout, S.,Miner, E.,Zhou, J.,Roach, P.J.	Requirements for catalysis in mammalian glycogenin.	J.Biol.Chem.	2005	280	23892	23899
1ZCV	15849187	apo form of a mutant of glycogenin in which Asp159 is replaced by Asn	2005-04-13	2005-04-26	Hurley, T.D.,Stout, S.,Miner, E.,Zhou, J.,Roach, P.J.	Requirements for catalysis in mammalian glycogenin.	J.Biol.Chem.	2005	280	23892	23899
1ZCY	15849187	apo form of a mutant of glycogenin in which Asp159 is replaced by Ser	2005-04-13	2005-04-26	Hurley, T.D.,Stout, S.,Miner, E.,Zhou, J.,Roach, P.J.	Requirements for catalysis in mammalian glycogenin.	J.Biol.Chem.	2005	280	23892	23899
1ZDG	15849187	Ser159 mutant of glycogenin complexed with UDP-glucose and manganese	2005-04-14	2005-04-26	Hurley, T.D.,Stout, S.,Miner, E.,Zhou, J.,Roach, P.J.	Requirements for catalysis in mammalian glycogenin.	J.Biol.Chem.	2005	280	23892	23899
1Z6J	15913999	Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor	2005-03-22	2005-05-03	Schweitzer, B.A.,Neumann, W.L.,Rahman, H.K.,Kusturin, C.L.,Sample, K.R.,Poda, G.I.,Kurumbail, R.G.,Stevens, A.M.,Stegeman, R.A.,Stallings, W.C.,South, M.S.	Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.	Bioorg.Med.Chem.Lett.	2005	15	3006	3011
1Z6U		Np95-like ring finger protein isoform b [Homo sapiens]	2005-03-23	2005-05-03	Walker, J.R.,Avvakumov, G.V.,Xue, S.,Newman, E.M.,Mackenzie, F.,Sundstrom, M.,Arrowsmith, C.,Edwards, A.,Bochkarev, A.,Dhe-Paganon, S.,Structural Genomics Consortium (SGC)	2.1 Angstrom Crystal Structure of the Human Ubiquitin Liagse NIRF	To be Published	0	0	0	0
1YOW	15707893	human Steroidogenic Factor 1 LBD with bound Co-factor Peptide	2005-01-28	2005-05-10	Krylova, I.N.,Sablin, E.P.,Xu, R.X.,Waitt, G.M.,MacKay, J.A.,Juzumiene, D.,Bynum, J.M.,Madauss, K.P.,Montana, V.,Lebedeva, L.,Suzawa, M.,Williams, J.D.,Williams, S.P.,Guy, R.K.,Thornton, J.W.,Fletterick, R.J.,Willson, T.M.,Ingraham, H.A.	Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1	Cell(Cambridge,Mass.)	2005	120	343	355
1YF3	15882618	T4Dam in Complex with AdoHcy and 13-mer Oligonucleotide Making Non- and Semi-specific (~1/4) Contact	2004-12-30	2005-05-17	Horton, J.R.,Liebert, K.,Hattman, S.,Jeltsch, A.,Cheng, X.	Transition from Nonspecific to Specific DNA Interactions along the Substrate-Recognition Pathway of Dam Methyltransferase.	Cell(Cambridge,Mass.)	2005	121	349	361
1YQY	15911756	Structure of B. Anthrax Lethal factor in complex with a hydroxamate inhibitor	2005-02-02	2005-05-31	Shoop, W.L.,Xiong, Y.,Wiltsie, J.,Woods, A.,Guo, J.,Pivnichny, J.V.,Felcetto, T.,Michael, B.F.,Bansal, A.,Cummings, R.T.,Cunningham, B.R.,Friedlander, A.M.,Douglas, C.M.,Patel, S.B.,Wisniewski, D.,Scapin, G.,Salowe, S.P.,Zaller, D.M.,Chapman, K.T.,Scolnick, E.M.,Schmatz, D.M.,Bartizal, K.,MacCoss, M.,Hermes, J.D.	Anthrax lethal factor inhibition.	Proc.Natl.Acad.Sci.Usa	2005	102	7958	7963
1X8B	15837193	Structure of human Wee1A kinase: kinase domain complexed with inhibitor PD0407824	2004-08-17	2005-06-07	Squire, C.J.,Dickson, J.M.,Ivanovic, I.,Baker, E.N.	Structure and inhibition of the human cell cycle checkpoint kinase, Wee1A kinase: an atypical tyrosine kinase with a key role in CDK1 regulation	Structure	2005	13	541	550
1Y6A	15743202	Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor	2004-12-05	2005-06-07	Harris, P.A.,Cheung, M.,Hunter, R.N.,Brown, M.L.,Veal, J.M.,Nolte, R.T.,Wang, L.,Liu, W.,Crosby, R.M.,Johnson, J.H.,Epperly, A.H.,Kumar, R.,Luttrell, D.K.,Stafford, J.A.	Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors.	J.Med.Chem.	2005	48	1610	1619
1Y6B	15743202	Crystal structure of VEGFR2 in complex with a 2-anilino-5-aryl-oxazole inhibitor	2004-12-05	2005-06-07	Harris, P.A.,Cheung, M.,Hunter, R.N.,Brown, M.L.,Veal, J.M.,Nolte, R.T.,Wang, L.,Liu, W.,Crosby, R.M.,Johnson, J.H.,Epperly, A.H.,Kumar, R.,Luttrell, D.K.,Stafford, J.A.	Discovery and evaluation of 2-anilino-5-aryloxazoles as a novel class of VEGFR2 kinase inhibitors.	J.Med.Chem.	2005	48	1610	1619
1Z4U	15911260	hepatitis C virus NS5B RNA-dependent RNA polymerase complex with inhibitor PHA-00799585	2005-03-16	2005-06-07	Pfefferkorn, J.A.,Nugent, R.,Gross, R.J.,Greene, M.,Mitchell, M.A.,Reding, M.T.,Funk, L.A.,Anderson, R.,Wells, P.A.,Shelly, J.A.,Anstadt, R.,Finzel, B.C.,Harris, M.S.,Kilkuskie, R.E.,Kopta, L.A.,Schwende, F.J.	Inhibitors of HCV NS5B polymerase. Part 2: Evaluation of the northern region of (2Z)-2-benzoylamino-3-(4-phenoxy-phenyl)-acrylic acid	Bioorg.Med.Chem.Lett.	2005	15	2812	2818
1S4C	16077096	YHCH PROTEIN (HI0227) COPPER COMPLEX	2004-01-15	2005-06-14	Teplyakov, A.,Obmolova, G.,Toedt, J.,Galperin, M.Y.,Gilliland, G.L.	Crystal structure of the bacterial YhcH protein indicates a role in sialic acid catabolism.	J.Bacteriol.	2005	187	5520	5527
1YJ1	15834850	X-ray Crystal Structure of a Chemically Synthesized [D-Gln35]Ubiquitin	2005-01-13	2005-06-14	Bang, D.,Makhatadze, G.I.,Tereshko, V.,Kossiakoff, A.A.,Kent, S.B.	X-ray Crystal Structure of a Chemically Synthesized [D-Gln35]Ubiquitin	Angew.Chem.Int.Ed.Engl.	2005	44	3852	3856
1WV5	15966728	X-ray structure of the A-decamer GCGTATACGC with a single 2'-o-butyl thymine in place of T6, Mg-form	2004-12-11	2005-06-28	Egli, M.,Minasov, G.,Tereshko, V.,Pallan, P.S.,Teplova, M.,Inamati, G.B.,Lesnik, E.A.,Owens, S.R.,Ross, B.S.,Prakash, T.P.,Manoharan, M.	Probing the influence of stereoelectronic effects on the biophysical properties of oligonucleotides: comprehensive analysis of the RNA affinity, nuclease resistance, and crystal structure of ten 2'-O-ribonucleic acid modifications.	Biochemistry	2005	44	9045	9057
1WV6	15966728	X-ray structure of the A-decamer GCGTATACGC with a single 2'-O-butyl thymine in place of T6, Sr-form	2004-12-11	2005-06-28	Egli, M.,Minasov, G.,Tereshko, V.,Pallan, P.S.,Teplova, M.,Inamati, G.B.,Lesnik, E.A.,Owens, S.R.,Ross, B.S.,Prakash, T.P.,Manoharan, M.	Probing the influence of stereoelectronic effects on the biophysical properties of oligonucleotides: comprehensive analysis of the RNA affinity, nuclease resistance, and crystal structure of ten 2'-O-ribonucleic acid modifications.	Biochemistry	2005	44	9045	9057
1Z7D	17125854	Ornithine aminotransferase PY00104 from Plasmodium Yoelii	2005-03-24	2005-07-07	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
1YOK	15707893	crystal structure of human LRH-1 bound with TIF-2 peptide and phosphatidylglycerol	2005-01-27	2005-07-19	Krylova, I.N.,Sablin, E.P.,Moore, J.,Xu, R.X.,Waitt, G.M.,MacKay, J.A.,Juzumiene, D.,Bynum, J.M.,Madauss, K.,Montana, V.,Lebedeva, L.,Suzawa, M.,Williams, J.D.,Williams, S.P.,Guy, R.K.,Thornton, J.W.,Fletterick, R.J.,Willson, T.M.,Ingraham, H.A.	Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1.	Cell(Cambridge,Mass.)	2005	120	343	355
1YIM	15745820	Human estrogen receptor alpha ligand-binding domain in complex with compound 4	2005-01-12	2005-07-26	Tan, Q.,Blizzard, T.A.,Morgan, J.D.,Birzin, E.T.,Chan, W.,Yang, Y.T.,Pai, L.Y.,Hayes, E.C.,DaSilva, C.A.,Warrier, S.,Yudkovitz, J.,Wilkinson, H.A.,Sharma, N.,Fitzgerald, P.M.,Li, S.,Colwell, L.,Fisher, J.E.,Adamski, S.,Reszka, A.A.,Kimmel, D.,DiNinno, F.,Rohrer, S.P.,Freedman, L.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 10: Chromanes: old scaffolds for new SERAMs.	Bioorg.Med.Chem.Lett.	2005	15	1675	1681
1YIN	15745820	Human estrogen receptor alpha ligand-binding domain in complex with compound 3F	2005-01-12	2005-07-26	Tan, Q.,Blizzard, T.A.,Morgan, J.D.,Birzin, E.T.,Chan, W.,Yang, Y.T.,Pai, L.Y.,Hayes, E.C.,DaSilva, C.A.,Warrier, S.,Yudkovitz, J.,Wilkinson, H.A.,Sharma, N.,Fitzgerald, P.M.,Li, S.,Colwell, L.,Fisher, J.E.,Adamski, S.,Reszka, A.A.,Kimmel, D.,DiNinno, F.,Rohrer, S.P.,Freedman, L.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 10: Chromanes: old scaffolds for new SERAMs.	Bioorg.Med.Chem.Lett.	2005	15	1675	1681
2AA2	15967794	Mineralocorticoid Receptor with Bound Aldosterone	2005-07-13	2005-07-26	Bledsoe, R.K.,Madauss, K.P.,Holt, J.A.,Apolito, C.J.,Lambert, M.H.,Pearce, K.H.,Stanley, T.B.,Stewart, E.L.,Trump, R.P.,Willson, T.M.,Williams, S.P.	A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor	J.Biol.Chem.	2005	280	31283	31293
2AA5	15967794	Mineralocorticoid Receptor with Bound Progesterone	2005-07-13	2005-07-26	Bledsoe, R.K.,Madauss, K.P.,Holt, J.A.,Apolito, C.J.,Lambert, M.H.,Pearce, K.H.,Stanley, T.B.,Stewart, E.L.,Trump, R.P.,Willson, T.M.,Williams, S.P.	A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor	J.Biol.Chem.	2005	280	31283	31293
2AA6	15967794	Mineralocorticoid Receptor S810L Mutant with Bound Progesterone	2005-07-13	2005-07-26	Bledsoe, R.K.,Madauss, K.P.,Holt, J.A.,Apolito, C.J.,Lambert, M.H.,Pearce, K.H.,Stanley, T.B.,Stewart, E.L.,Trump, R.P.,Willson, T.M.,Williams, S.P.	A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor	J.Biol.Chem.	2005	280	31283	31293
2AA7	15967794	Mineralocorticoid Receptor with Bound Deoxycorticosterone	2005-07-13	2005-07-26	Bledsoe, R.K.,Madauss, K.P.,Holt, J.A.,Apolito, C.J.,Lambert, M.H.,Pearce, K.H.,Stanley, T.B.,Stewart, E.L.,Trump, R.P.,Willson, T.M.,Williams, S.P.	A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor	J.Biol.Chem.	2005	280	31283	31293
2AAX	15967794	Mineralocorticoid Receptor Double Mutant with Bound Cortisone	2005-07-14	2005-07-26	Bledsoe, R.K.,Madauss, K.P.,Holt, J.A.,Apolito, C.J.,Lambert, M.H.,Pearce, K.H.,Stanley, T.B.,Stewart, E.L.,Trump, R.P.,Willson, T.M.,Williams, S.P.	A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor	J.Biol.Chem.	2005	280	31283	31293
2AB2	15967794	Mineralocorticoid Receptor Double Mutant with Bound Spironolactone	2005-07-14	2005-07-26	Bledsoe, R.K.,Madauss, K.P.,Holt, J.A.,Apolito, C.J.,Lambert, M.H.,Pearce, K.H.,Stanley, T.B.,Stewart, E.L.,Trump, R.P.,Willson, T.M.,Williams, S.P.	A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor	J.Biol.Chem.	2005	280	31283	31293
1U6R	17327675	Transition state analog complex of muscle creatine kinase (R134K) mutant	2004-07-30	2005-08-02	Ohren, J.F.,Kundracik, M.L.,Borders Jr, C.L.,Edmiston, P.,Viola, R.E.	Structural asymmetry and intersubunit communication in muscle creatine kinase	Acta Crystallogr.,Sect.D	2007	63	381	389
1ZOW	15987898	Crystal Structure of S. aureus FabH, beta-ketoacyl carrier protein synthase III	2005-05-15	2005-08-09	Qiu, X.,Choudhry, A.E.,Janson, C.A.,Grooms, M.,Daines, R.A.,Lonsdale, J.T.,Khandekar, S.S.	Crystal structure and substrate specificity of the beta-ketoacyl-acyl carrier protein synthase III (FabH) from Staphylococcus aureus.	Protein Sci.	2005	14	2087	2094
2AIF	17125854	Crystal Structure of High Mobility Like Protein, NHP2, putative from Cryptosporidium parvum	2005-07-29	2005-08-09	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
2AJP		Crystal structure of a human pyridoxal kinase	2005-08-02	2005-08-09	Ismail, S.,Dimov, S.,Atanassova, A.,Tempel, W.,Arrowsmith, C.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.,Structural Genomics Consortium (SGC)	Crystal structure of a human pyridoxal kinase	To be Published	0	0	0	0
1TBL	16266687	H141N mutant of rat liver arginase I	2004-05-20	2005-08-16	Colleluori, D.M.,Reczkowski, R.S.,Emig, F.A.,Cama, E.,Cox, J.D.,Scolnick, L.R.,Compher, K.,Jude, K.,Han, S.,Viola, R.E.,Christianson, D.W.,Ash, D.E.	Probing the role of the hyper-reactive histidine residue of arginase.	Arch.Biochem.Biophys.	2005	444	15	26
1YWN	15837294	Vegfr2 in complex with a novel 4-amino-furo[2,3-d]pyrimidine	2005-02-18	2005-08-23	Miyazaki, Y.,Matsunaga, S.,Tang, J.,Maeda, Y.,Nakano, M.,Philippe, R.J.,Shibahara, M.,Liu, W.,Sato, H.,Wang, L.,Nolte, R.T.	Novel 4-amino-furo[2,3-d]pyrimidines as Tie-2 and VEGFR2 dual inhibitors	Bioorg.Med.Chem.Lett.	2005	15	2203	2207
2BZG	17243178	Crystal structure of thiopurine S-methyltransferase.	2005-08-17	2005-08-25	Wu, H.,Horton, J.R.,Battaile, K.P.,Allali-Hassani, A.,Martin, F.,Zeng, H.,Loppnau, P.,Vedadi, M.,Bochkarev, A.,Plotnikov, A.N.,Cheng, X.	Structural Basis of Allele Variation of Human Thiopurine-S-Methyltransferase.	Proteins	2007	67	198	0
2AQW	17125854	Structure of putative orotidine-monophosphate-decarboxylase from Plasmodium yoelii (PY01515)	2005-08-18	2005-08-30	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
1SQV	15312779	Crystal Structure Analysis of Bovine Bc1 with UHDBT	2004-03-19	2005-09-06	Esser, L.,Quinn, B.,Li, Y.F.,Zhang, M.,Elberry, M.,Yu, L.,Yu, C.A.,Xia, D.	Crystallographic studies of quinol oxidation site inhibitors: a modified classification of inhibitors for the cytochrome bc(1) complex.	J.Mol.Biol.	2004	341	281	302
2ADU	16134930	Human Methionine Aminopeptidase Complex with 4-Aryl-1,2,3-triazole Inhibitor	2005-07-20	2005-09-13	Kallander, L.S.,Lu, Q.,Chen, W.,Tomaszek, T.,Yang, G.,Tew, D.,Meek, T.D.,Hofmann, G.A.,Schulz-Pritchard, C.K.,Smith, W.W.,Janson, C.A.,Ryan, M.D.,Zhang, G.F.,Johanson, K.O.,Kirkpatrick, R.B.,Ho, T.F.,Fisher, P.W.,Mattern, M.R.,Johnson, R.K.,Hansbury, M.J.,Winkler, J.D.,Ward, K.W.,Veber, D.F.,Thompson, S.K.	4-Aryl-1,2,3-triazole: A Novel Template for a Reversible Methionine Aminopeptidase 2 Inhibitor, Optimized To Inhibit Angiogenesis in Vivo	J.Med.Chem.	2005	48	5644	5647
2A4F	16203141	Synthesis and Activity of N-Axyl Azacyclic Urea HIV-1 Protease Inhibitors with High Potency Against Multiple Drug Resistant Viral Strains.	2005-06-28	2005-09-20	Zhao, C.,Sham, H.L.,Sun, M.,Stoll, V.S.,Stewart, K.D.,Lin, S.,Mo, H.,Vasavanonda, S.,Saldivar, A.,Park, C.,McDonald, E.J.,Marsh, K.C.,Klein, L.L.,Kempf, D.J.,Norbeck, D.W.	Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains	Bioorg.Med.Chem.Lett.	2005	15	5499	5503
2ACL	16107141	Liver X-Receptor alpha Ligand Binding Domain with SB313987	2005-07-19	2005-09-20	Jaye, M.C.,Krawiec, J.A.,Campobasso, N.,Smallwood, A.,Qiu, C.,Lu, Q.,Kerrigan, J.J.,De Los Frailes Alvaro, M.,Laffitte, B.,Liu, W.S.,Marino, J.P.,Meyer, C.R.,Nichols, J.A.,Parks, D.J.,Perez, P.,Sarov-Blat, L.,Seepersaud, S.D.,Steplewski, K.M.,Thompson, S.K.,Wang, P.,Watson, M.A.,Webb, C.L.,Haigh, D.,Caravella, J.A.,Macphee, C.H.,Willson, T.M.,Collins, J.L.	Discovery of substituted maleimides as liver x receptor agonists and determination of a ligand-bound crystal structure.	J.Med.Chem.	2005	48	5419	5422
2AWF	22496338	Structure of human Ubiquitin-conjugating enzyme E2 G1	2005-09-01	2005-09-20	Sheng, Y.,Hong, J.H.,Doherty, R.,Srikumar, T.,Shloush, J.,Avvakumov, G.V.,Walker, J.R.,Xue, S.,Neculai, D.,Wan, J.W.,Kim, S.K.,Arrowsmith, C.H.,Raught, B.,Dhe-Paganon, S.	A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen.	Mol Cell Proteomics	2012	11	329	341
2A5H	16166264	2.1 Angstrom X-ray crystal structure of lysine-2,3-aminomutase from Clostridium subterminale SB4, with Michaelis analog (L-alpha-lysine external aldimine form of pyridoxal-5'-phosphate).	2005-06-30	2005-10-04	Lepore, B.W.,Ruzicka, F.J.,Frey, P.A.,Ringe, D.	The X-ray crystal structure of lysine-2,3-aminomutase from Clostridium subterminale.	Proc.Natl.Acad.Sci.Usa	2005	102	13819	13824
2B24	16237006	Crystal structure of naphthalene 1,2-dioxygenase from Rhodococcus sp. bound to indole	2005-09-16	2005-10-04	Gakhar, L.,Malik, Z.A.,Allen, C.C.,Lipscomb, D.A.,Larkin, M.J.,Ramaswamy, S.	Structure and Increased Thermostability of Rhodococcus sp. Naphthalene 1,2-Dioxygenase.	J.Bacteriol.	2005	187	7222	7231
1XNN	15603938	CRYSTAL STRUCTURE OF THE RAT ANDROGEN RECEPTOR LIGAND BINDING DOMAIN T877A MUTANT COMPLEX WITH (3A-ALPHA-,4-ALPHA 7-ALPHA-,7A-ALPHA-)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE.	2004-10-05	2005-10-11	Salvati, M.E.,Balog, A.,Shan, W.,Wei, D.D.,Pickering, D.,Attar, R.M.,Geng, J.,Rizzo, C.A.,Gottardis, M.M.,Weinmann, R.,Krystek, S.R.,Sack, J.,An, Y.,Kish, K.	Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists.	Bioorg.Med.Chem.Lett.	2005	15	271	276
1Y0O		crystal structure of reduced AtFKBP13	2004-11-15	2005-11-01	Gopalan, G.,Swaminthan, K.,Luan, S.,Battaile, K.P.	Crystal structure of reduced AtFKBP13	to be published	0	0	0	0
1YS4	16225889	Structure of Aspartate-Semialdehyde Dehydrogenase from Methanococcus jannaschii	2005-02-07	2005-11-01	Faehnle, C.R.,Ohren, J.F.,Viola, R.E.	A New Branch in the Family: Structure of Aspartate-beta-semialdehyde Dehydrogenase from Methanococcus jannaschii	J.Mol.Biol.	2005	353	1055	1068
2A3Z	16275905	Ternary complex of the WH2 domain of WASP with Actin-DNAse I	2005-06-27	2005-11-01	Chereau, D.,Kerff, F.,Graceffa, P.,Grabarek, Z.,Langsetmo, K.,Dominguez, R.	Actin-bound structures of Wiskott-Aldrich syndrome protein (WASP)-homology domain 2 and the implications for filament assembly	Proc.Natl.Acad.Sci.Usa	2005	102	16644	16649
2A40	16275905	Ternary complex of the WH2 domain of WAVE with Actin-DNAse I	2005-06-27	2005-11-01	Chereau, D.,Kerff, F.,Graceffa, P.,Grabarek, Z.,Langsetmo, K.,Dominguez, R.	Actin-bound structures of Wiskott-Aldrich syndrome protein (WASP)-homology domain 2 and the implications for filament assembly	Proc.Natl.Acad.Sci.Usa	2005	102	16644	16649
2A41	16275905	Ternary complex of the WH2 Domain of WIP with Actin-DNAse I	2005-06-27	2005-11-01	Chereau, D.,Kerff, F.,Graceffa, P.,Grabarek, Z.,Langsetmo, K.,Dominguez, R.	Actin-bound structures of Wiskott-Aldrich syndrome protein (WASP)-homology domain 2 and the implications for filament assembly	Proc.Natl.Acad.Sci.Usa	2005	102	16644	16649
2A42	16275905	Actin-DNAse I Complex	2005-06-27	2005-11-01	Chereau, D.,Kerff, F.,Graceffa, P.,Grabarek, Z.,Langsetmo, K.,Dominguez, R.	Actin-bound structures of Wiskott-Aldrich syndrome protein (WASP)-homology domain 2 and the implications for filament assembly	Proc.Natl.Acad.Sci.Usa	2005	102	16644	16649
1ZCA	16388592	Crystal structure of G alpha 12 in complex with GDP, Mg2+ and AlF4-	2005-04-11	2005-11-15	Kreutz, B.,Yau, D.M.,Nance, M.R.,Tanabe, S.,Tesmer, J.J.,Kozasa, T.	A new approach to producing functional G alpha subunits yields the activated and deactivated structures of G alpha(12/13) proteins.	Biochemistry	2006	45	167	174
1ZCB	16388592	Crystal structure of G alpha 13 in complex with GDP	2005-04-11	2005-11-15	Kreutz, B.,Yau, D.M.,Nance, M.R.,Tanabe, S.,Tesmer, J.J.,Kozasa, T.	A new approach to producing functional G alpha subunits yields the activated and deactivated structures of G alpha(12/13) proteins.	Biochemistry	2006	45	167	174
2BB9	16298527	Structure of HIV1 protease and AKC4p_133a complex.	2005-10-17	2005-11-15	Smith III, A.B.,Charnley, A.K.,Harada, H.,Beiger, J.J.,Cantin, L.D.,Kenesky, C.S.,Hirschmann, R.,Munshi, S.,Olsen, D.B.,Stahlhut, M.W.,Schleif, W.A.,Kuo, L.C.	Design, synthesis, and biological evaluation of monopyrrolinone-based HIV-1 protease inhibitors possessing augmented P2' side chains	Bioorg.Med.Chem.Lett.	2006	16	859	863
2C2E	16306039	Efficient and High Fidelity Incorporation of dCTP Opposite 7,8- Dihydro-8-oxodeoxyguanosine by Sulfolobus solfataricus DNA Polymerase Dpo4	2005-09-27	2005-11-29	Zang, H.,Irimia, A.,Choi, J.-Y.,Angel, K.C.,Loukachevitch, L.V.,Egli, M.,P Guengerich, F.	Efficient and High Fidelity Incorporation of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine by Sulfolobus Solfataricus DNA Polymerase Dpo4	J.Biol.Chem.	2006	281	2358	0
2C2R	16306039	Efficient and High Fidelity Incorporation of dCTP Opposite 7,8- Dihydro-8-oxodeoxyguanosine by Sulfolobus solfataricus DNA Polymerase Dpo4	2005-09-29	2005-11-29	Zang, H.,Irimia, A.,Choi, J.-Y.,Angel, K.C.,Loukachevitch, L.V.,Egli, M.,Guengerich, F.P.	Efficient and High Fidelity Incorporation of Dctp Opposite 7,8-Dihydro-8-Oxodeoxyguanosine by Sulfolobus Solfataricus DNA Polymerase Dpo4	J.Biol.Chem.	2006	281	2358	0
2F2S		Human mitochondrial acetoacetyl-CoA thiolase	2005-11-17	2005-11-29	Dombrovski, L.,Min, J.R.,Antoshenko, T.,Wu, H.,Loppnau, P.,Edwards, A.M.,Arrowsmith, C.H.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Human Mitochondrial Acetoacetyl-Coa Thiolase Acat1.	To be Published	0	0	0	0
2BBJ	16598263	Crystal structure of the CorA Mg2+ transporter	2005-10-17	2005-12-13	Lunin, V.V.,Dobrovetsky, E.,Khutoreskaya, G.,Zhang, R.,Joachimiak, A.,Doyle, D.A.,Bochkarev, A.,Maguire, M.E.,Edwards, A.M.,Koth, C.M.	Crystal structure of the CorA Mg2+ transporter	Nature	2006	440	833	837
2F6T	16386905	Protein tyrosine phosphatase 1B with sulfamic acid inhibitors	2005-11-29	2005-12-13	Klopfenstein, S.R.,Evdokimov, A.G.,Colson, A.-O.,Fairweather, N.T.,Neuman, J.J.,Maier, M.B.,Gray, J.L.,Gerwe, G.S.,Stake, G.E.,Howard, B.W.,Farmer, J.A.,Pokross, M.E.,Downs, T.R.,Kasibhatla, B.,Peters, K.G.	1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors	Bioorg.Med.Chem.Lett.	2006	16	1574	1578
2F6V	16386905	Protein tyrosine phosphatase 1B with sulfamic acid inhibitors	2005-11-29	2005-12-13	Klopfenstein, S.R.,Evdokimov, A.G.,Colson, A.-O.,Fairweather, N.T.,Neuman, J.J.,Maier, M.B.,Gray, J.L.,Gerwe, G.S.,Stake, G.E.,Howard, B.W.,Farmer, J.A.,Pokross, M.E.,Downs, T.R.,Kasibhatla, B.,Peters, K.G.	1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors	Bioorg.Med.Chem.Lett.	2006	16	1574	1578
2F6Z	16386905	Protein tyrosine phosphatase 1B with sulfamic acid inhibitors	2005-11-29	2005-12-13	Klopfenstein, S.R.,Evdokimov, A.G.,Colson, A.-O.,Fairweather, N.T.,Neuman, J.J.,Maier, M.B.,Gray, J.L.,Gerwe, G.S.,Stake, G.E.,Howard, B.W.,Farmer, J.A.,Pokross, M.E.,Downs, T.R.,Kasibhatla, B.,Peters, K.G.	1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors	Bioorg.Med.Chem.Lett.	2006	16	1574	1578
2F71	16386905	Protein tyrosine phosphatase 1B with sulfamic acid inhibitors	2005-11-29	2005-12-13	Klopfenstein, S.R.,Evdokimov, A.G.,Colson, A.-O.,Fairweather, N.T.,Neuman, J.J.,Maier, M.B.,Gray, J.L.,Gerwe, G.S.,Stake, G.E.,Howard, B.W.,Farmer, J.A.,Pokross, M.E.,Downs, T.R.,Kasibhatla, B.,Peters, K.G.	1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors	Bioorg.Med.Chem.Lett.	2006	16	1574	1578
2F6L	17146044	X-ray structure of Chorismate Mutase from Mycobacterium Tuberculosis	2005-11-29	2005-12-13	Kim, S.K.,Reddy, S.K.,Nelson, B.C.,Vasquez, G.B.,Davis, A.,Howard, A.J.,Patterson, S.,Gilliland, G.L.,Ladner, J.E.,Reddy, P.T.	Biochemical and structural characterization of the secreted chorismate mutase (Rv1885c) from Mycobacterium tuberculosis H37Rv: an *AroQ enzyme not regulated by the aromatic amino acids.	J.Bacteriol.	2006	188	8638	8648
2F7S		The crystal structure of human Rab27b bound to GDP	2005-12-01	2005-12-20	Wang, J.,Ismail, S.,Shen, Y.,Tempel, W.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Bochkarev, A.,Park, H.W.	The crystal structure of human Rab27b	To be Published	0	0	0	0
2FBM		Acetyltransferase domain of CDY1	2005-12-09	2005-12-27	Min, J.R.,Antoshenko, T.,Hong, W.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.,Structural Genomics Consortium (SGC)	Crystal Structure of Acetyltransferases domain of Human Testis-specific chromodomain protein Y 1	To be Published	0	0	0	0
1ZLP	16342930	Petal death protein PSR132 with cysteine-linked glutaraldehyde forming a thiohemiacetal adduct	2005-05-08	2006-01-03	Teplyakov, A.,Liu, S.,Lu, Z.,Howard, A.,Dunaway-Mariano, D.,Herzberg, O.	Crystal Structure of the Petal Death Protein from Carnation Flower.	Biochemistry	2005	44	16377	16384
2FG5		Crystal structure of human RAB31 in complex with a GTP analogue	2005-12-21	2006-01-10	Wang, J.,Tempel, W.,Ismail, S.,Arrowsmith, C.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.	Crystal structure of human RAB31 in complex with a GTP analogue	To be Published	0	0	0	0
2F69	16415881	Ternary complex of SET7/9 bound to AdoHcy and a TAF10 peptide	2005-11-28	2006-01-17	Couture, J.-F.,Collazo, E.,Hauk, G.,Trievel, R.C.	Structural basis for the methylation site specificity of SET7/9	Nat.Struct.Mol.Biol.	2006	13	140	146
2FJM	16407290	The structure of phosphotyrosine phosphatase 1B in complex with compound 2	2006-01-03	2006-01-17	Asante-Appiah, E.,Patel, S.,Desponts, C.,Taylor, J.M.,Lau, C.,Dufresne, C.,Therien, M.,Friesen, R.,Becker, J.W.,Leblanc, Y.,Kennedy, B.P.,Scapin, G.	Conformation-assisted inhibition of protein-tyrosine phosphatase-1B elicits inhibitor selectivity over T-cell protein-tyrosine phosphatase.	J.Biol.Chem.	2006	281	8010	8015
2FJN	16407290	The structure of phosphotyrosine phosphatase 1B in complex with compound 2	2006-01-03	2006-01-17	Asante-Appiah, E.,Patel, S.,Desponts, C.,Taylor, J.M.,Lau, C.,Dufresne, C.,Therien, M.,Friesen, R.,Becker, J.W.,Leblanc, Y.,Kennedy, B.P.,Scapin, G.	Conformation-assisted inhibition of protein-tyrosine phosphatase-1B elicits inhibitor selectivity over T-cell protein-tyrosine phosphatase.	J.Biol.Chem.	2006	281	8010	8015
2AHC	16343413	Chorismate lyase with inhibitor Vanilate	2005-07-27	2006-01-31	Smith, N.N.,Roitberg, A.E.,Rivera, E.,Howard, A.,Holden, M.J.,Mayhew, M.,Kaistha, S.,Gallagher, D.T.	Structural analysis of ligand binding and catalysis in chorismate lyase	Arch.Biochem.Biophys.	2006	445	72	80
2FCM	16446709	X-ray Crystal Structure of a Chemically Synthesized [D-Gln35]Ubiquitin with a Cubic Space Group	2005-12-12	2006-01-31	Bang, D.,Gribenko, A.V.,Tereshko, V.,Kossiakoff, A.A.,Kent, S.B.,Makhatadze, G.I.	Dissecting the energetics of protein alpha-helix C-cap termination through chemical protein synthesis.	Nat.Chem.Biol.	2006	2	139	143
2FCQ	16446709	X-ray Crystal Structure of a Chemically Synthesized Ubiquitin with a Cubic Space Group	2005-12-12	2006-01-31	Bang, D.,Gribenko, A.V.,Tereshko, V.,Kossiakoff, A.A.,Kent, S.B.,Makhatadze, G.I.	Dissecting the energetics of protein alpha-helix C-cap termination through chemical protein synthesis.	Nat.Chem.Biol.	2006	2	139	143
2FCS	16446709	X-ray Crystal Structure of a Chemically Synthesized [L-Gln35]Ubiquitin with a Cubic Space Group	2005-12-12	2006-01-31	Bang, D.,Gribenko, A.V.,Tereshko, V.,Kossiakoff, A.A.,Kent, S.B.,Makhatadze, G.I.	Dissecting the energetics of protein alpha-helix C-cap termination through chemical protein synthesis.	Nat.Chem.Biol.	2006	2	139	143
2C0U	16430210	Crystal Structure of a Covalent Complex of Nitroalkane Oxidase Trapped During Substrate Turnover	2005-09-07	2006-02-01	Nagpal, A.,Valley, M.P.,Fitzpatrick, P.F.,Orville, A.M.	Crystal Structures of Nitroalkane Oxidase: Insights Into the Reaction Mechanism from a Covalent Complex of the Flavoenzyme Trapped During Turnover.	Biochemistry	2006	45	1138	0
2F6H	16437158	Myosin V cargo binding domain	2005-11-29	2006-02-07	Pashkova, N.,Jin, Y.,Ramaswamy, S.,Weisman, L.S.	Structural basis for myosin V discrimination between distinct cargoes	Embo J.	2006	25	693	700
2FL2	16439123	crystal structure of KSP in complex with inhibitor 19	2006-01-05	2006-02-07	Fraley, M.E.,Garbaccio, R.M.,Arrington, K.L.,Hoffman, W.F.,Tasber, E.S.,Coleman, P.J.,Buser, C.A.,Walsh, E.S.,Hamilton, K.,Fernandes, C.,Schaber, M.D.,Lobell, R.B.,Tao, W.,South, V.J.,Yan, Y.,Kuo, L.C.,Prueksaritanont, T.,Shu, C.,Torrent, M.,Heimbrook, D.C.,Kohl, N.E.,Huber, H.E.,Hartman, G.D.	Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.	Bioorg.Med.Chem.Lett.	2006	16	1775	1779
2FL6	16439123	crystal structure of KSP in complex with inhibitor 6	2006-01-05	2006-02-07	Fraley, M.E.,Garbaccio, R.M.,Arrington, K.L.,Hoffman, W.F.,Tasber, E.S.,Coleman, P.J.,Buser, C.A.,Walsh, E.S.,Hamilton, K.,Fernandes, C.,Schaber, M.D.,Lobell, R.B.,Tao, W.,South, V.J.,Yan, Y.,Kuo, L.C.,Prueksaritanont, T.,Shu, C.,Torrent, M.,Heimbrook, D.C.,Kohl, N.E.,Huber, H.E.,Hartman, G.D.	Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.	Bioorg.Med.Chem.Lett.	2006	16	1775	1779
2FD6	16456079	Structure of Human Urokinase Plasminogen Activator in Complex with Urokinase Receptor and an anti-upar antibody at 1.9 A	2005-12-13	2006-02-21	Huai, Q.,Mazar, A.P.,Kuo, A.,Parry, G.C.,Shaw, D.E.,Callahan, J.,Li, Y.,Yuan, C.,Bian, C.,Chen, L.,Furie, B.,Furie, B.C.,Cines, D.B.,Huang, M.	Structure of human urokinase plasminogen activator in complex with its receptor	Science	2006	311	656	659
2FDE	16458505	Wild type HIV protease bound with GW0385	2005-12-13	2006-02-21	Miller, J.F.,Andrews, C.W.,Brieger, M.,Furfine, E.S.,Hale, M.R.,Hanlon, M.H.,Hazen, R.J.,Kaldor, I.,McLean, E.W.,Reynolds, D.,Sammond, D.M.,Spaltenstein, A.,Tung, R.,Turner, E.M.,Xu, R.X.,Sherrill, R.G.	Ultra-potent P1 modified arylsulfonamide HIV protease inhibitors: The discovery of GW0385.	Bioorg.Med.Chem.Lett.	2006	16	1788	1794
2FHY	16442285	Structure of human liver FPBase complexed with a novel benzoxazole as allosteric inhibitor	2005-12-27	2006-02-21	von Geldern, T.W.,Lai, C.,Gum, R.J.,Daly, M.,Sun, C.,Fry, E.H.,Abad-Zapatero, C.	Benzoxazole benzenesulfonamides are novel allosteric inhibitors of fructose-1,6-bisphosphatase with a distinct binding mode.	Bioorg.Med.Chem.Lett.	2006	16	1811	1815
2FIE	16446092	Structure of human liver FBPase complexed with potent benzoxazole allosteric inhibitors	2005-12-29	2006-02-21	Lai, C.,Gum, R.J.,Daly, M.,Fry, E.H.,Hutchins, C.,Abad-Zapatero, C.,von Geldern, T.W.	Benzoxazole benzenesulfonamides as allosteric inhibitors of fructose-1,6-bisphosphatase.	Bioorg.Med.Chem.Lett.	2006	16	1807	1810
2B4Y		Crystal Structure of Human Sirtuin homolog 5	2005-09-27	2006-02-28	Antoshenko, T.,Min, J.R.,Schuetz, A.,Loppnau, P.,Edwards, A.M.,Arrowsmith, C.H.,Bochkarev, A.,Plotnikov, A.N.	Crystal Structure of Human Sirtuin homolog 5 in complex with NAD	To be Published	0	0	0	0
2FV7		Crystal structure of human ribokinase	2006-01-30	2006-02-28	Rabeh, W.M.,Tempel, W.,Nedyalkova, L.,Arrowsmith, C.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.,Structural Genomics Consortium (SGC)	Crystal structure of human ribokinase	to be published	0	0	0	0
1ZYZ	16537479	Structures of Yeast Ribonucloetide Reductase I	2005-06-13	2006-03-07	Xu, H.,Faber, C.,Uchiki, T.,Fairman, J.W.,Racca, J.,Dealwis, C.	Structures of eukaryotic ribonucleotide reductase I provide insights into dNTP regulation	Proc.Natl.Acad.Sci.Usa	2006	103	4022	4027
2G7L		Crystal structure of putative transcription regulator SCO7704 from Streptomyces coelicor	2006-02-28	2006-03-14	Ezersky, A.,Lunin, V.V.,Skarina, T.,Wierzbicka, M.,Joachimiak, A.,Edwards, A.M.,Savchenko, A.	Crystal structure of putative transcription regulator SCO7704 from Streptomyces coelicor	To be Published	0	0	0	0
2FO1	16530045	Crystal Structure of the CSL-Notch-Mastermind ternary complex bound to DNA	2006-01-12	2006-03-21	Wilson, J.J.,Kovall, R.A.	Crystal structure of the CSL-Notch-Mastermind ternary complex bound to DNA.	Cell(Cambridge,Mass.)	2006	124	985	996
2BDL	16376075	Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor	2005-10-20	2006-03-21	Barrett, D.G.,Catalano, J.G.,Deaton, D.N.,Hassell, A.M.,Long, S.T.,Miller, A.B.,Miller, L.R.,Ray, J.A.,Samano, V.,Shewchuk, L.M.,Wells-Knecht, K.J.,Willard Jr., D.H.,Wright, L.L.	Novel, potent P2-P3 pyrrolidine derivatives of ketoamide-based cathepsin K inhibitors.	Bioorg.Med.Chem.Lett.	2006	16	1735	1739
2BKS	15837327	crystal structure of Renin-PF00074777 complex	2005-02-18	2006-04-05	Powell, N.A.,Clay, E.H.,Holsworth, D.D.,Bryant, J.W.,Ryan, J.M.,Jalaie, M.,Zhang, E.,Edmunds, J.J.	Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors	Bioorg.Med.Chem.Lett.	2005	15	2371	0
2GIV		Human MYST histone acetyltransferase 1	2006-03-29	2006-04-11	Wu, H.,Min, J.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Human MYST histone acetyltransferase 1 in complex with acetylcoenzyme A	To be Published	0	0	0	0
2GL8		Human Retinoic acid receptor RXR-gamma ligand-binding domain	2006-04-04	2006-04-18	Schuetz, A.,Min, J.R.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Edwards, A.M.,Arrowsmith, C.H.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Human Retinoic acid receptor RXR-gamma ligand-binding domain.	To be Published	0	0	0	0
2G01	16527482	Pyrazoloquinolones as Novel, Selective JNK1 inhibitors	2006-02-10	2006-04-18	Liu, M.,Xin, Z.,Clampit, J.E.,Wang, S.,Gum, R.J.,Haasch, D.L.,Trevillyan, J.M.,Abad-Zapatero, C.,Fry, E.H.,Sham, H.L.,Liu, G.	Synthesis and SAR of 1,9-dihydro-9-hydroxypyrazolo[3,4-b]quinolin-4-ones as novel, selective c-Jun N-terminal kinase inhibitors.	Bioorg.Med.Chem.Lett.	2006	16	2590	2594
2GTR		Human chromodomain Y-like protein	2006-04-28	2006-05-09	Antoshenko, T.,Min, J.,Wu, H.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Human chromodomain Y-like Protein.	To be Published	0	0	0	0
2EWP	16307879	Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domaind with tamoxifen analog GSK5182	2005-11-04	2006-05-09	Chao, E.Y.,Collins, J.L.,Gaillard, S.,Miller, A.B.,Wang, L.,Orband-Miller, L.A.,Nolte, R.T.,McDonnell, D.P.,Willson, T.M.,Zuercher, W.J.	Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma.	Bioorg.Med.Chem.Lett.	2006	16	821	824
2GAF	16678106	Crystal Structure of the Vaccinia Polyadenylate Polymerase Heterodimer (apo form)	2006-03-08	2006-05-16	Moure, C.M.,Bowman, B.R.,Gershon, P.D.,Quiocho, F.A.	Crystal structures of the vaccinia virus polyadenylate polymerase heterodimer: insights into ATP selectivity and processivity.	Mol.Cell	2006	22	339	349
2GBN	16647719	Crystal Structure of the 35-36 8 Glycine Insertion Mutant of Ubiquitin	2006-03-10	2006-05-16	Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D.	Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis.	J.Mol.Biol.	2006	359	390	402
2GV9	16638752	Crystal structure of the Herpes Simplex virus type 1 DNA polymerase	2006-05-02	2006-05-16	Liu, S.,Knafels, J.D.,Chang, J.S.,Waszak, G.A.,Baldwin, E.T.,Deibel, M.R.,Thomsen, D.R.,Homa, F.L.,Wells, P.A.,Tory, M.C.,Poorman, R.A.,Gao, H.,Qiu, X.,Seddon, A.P.	Crystal structure of the herpes simplex virus 1 DNA polymerase.	J.Biol.Chem.	2006	281	18193	18200
2GBK	16647719	Crystal Structure of the 9-10 MoaD Insertion Mutant of Ubiquitin	2006-03-10	2006-05-16	Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D.	Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis.	J.Mol.Biol.	2006	359	390	402
2GBM	16647719	Crystal Structure of the 35-36 8 Glycine Insertion Mutant of Ubiquitin	2006-03-10	2006-05-16	Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D.	Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis.	J.Mol.Biol.	2006	359	390	402
2GLK	16707576	High-resolution study of D-Xylose isomerase, 0.94A resolution.	2006-04-05	2006-05-16	Katz, A.K.,Li, X.,Carrell, H.L.,Hanson, B.L.,Langan, P.,Coates, L.,Schoenborn, B.P.,Glusker, J.P.,Bunick, G.J.	Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction.	Proc.Natl.Acad.Sci.Usa	2006	103	8342	8347
2GBR	16647719	Crystal Structure of the 35-36 MoaD Insertion Mutant of Ubiquitin	2006-03-10	2006-05-16	Ferraro, D.M.,Ferraro, D.J.,Ramaswamy, S.,Robertson, A.D.	Structures of Ubiquitin Insertion Mutants Support Site-specific Reflex Response to Insertions Hypothesis.	J.Mol.Biol.	2006	359	390	402
2GFW	16710421	Structure of wild type E. coli FabF (KASII)	2006-03-23	2006-05-23	Wang, J.,Soisson, S.M.,Young, K.,Shoop, W.,Kodali, S.,Galgoci, A.,Painter, R.,Parthasarathy, G.,Tang, Y.S.,Cummings, R.,Ha, S.,Dorso, K.,Motyl, M.,Jayasuriya, H.,Ondeyka, J.,Herath, K.,Zhang, C.,Hernandez, L.,Allocco, J.,Basilio, A.,Tormo, J.R.,Genilloud, O.,Vicente, F.,Pelaez, F.,Colwell, L.,Lee, S.H.,Michael, B.,Felcetto, T.,Gill, C.,Silver, L.L.,Hermes, J.D.,Bartizal, K.,Barrett, J.,Schmatz, D.,Becker, J.W.,Cully, D.,Singh, S.B.	Platensimycin is a selective FabF inhibitor with potent antibiotic properties.	Nature	2006	441	358	361
2GFX	16710421	Structure of E. coli FabF(C163Q) in complex with Platensimycin	2006-03-23	2006-05-23	Wang, J.,Soisson, S.M.,Young, K.,Shoop, W.,Kodali, S.,Galgoci, A.,Painter, R.,Parthasarathy, G.,Tang, Y.S.,Cummings, R.,Ha, S.,Dorso, K.,Motyl, M.,Jayasuriya, H.,Ondeyka, J.,Herath, K.,Zhang, C.,Hernandez, L.,Allocco, J.,Basilio, A.,Tormo, J.R.,Genilloud, O.,Vicente, F.,Pelaez, F.,Colwell, L.,Lee, S.H.,Michael, B.,Felcetto, T.,Gill, C.,Silver, L.L.,Hermes, J.D.,Bartizal, K.,Barrett, J.,Schmatz, D.,Becker, J.W.,Cully, D.,Singh, S.B.	Platensimycin is a selective FabF inhibitor with potent antibiotic properties.	Nature	2006	441	358	361
2GFV	16710421	Structure of E. coli FabF (KASII) C163Q mutant	2006-03-23	2006-05-23	Wang, J.,Soisson, S.M.,Young, K.,Shoop, W.,Kodali, S.,Galgoci, A.,Painter, R.,Parthasarathy, G.,Tang, Y.S.,Cummings, R.,Ha, S.,Dorso, K.,Motyl, M.,Jayasuriya, H.,Ondeyka, J.,Herath, K.,Zhang, C.,Hernandez, L.,Allocco, J.,Basilio, A.,Tormo, J.R.,Genilloud, O.,Vicente, F.,Pelaez, F.,Colwell, L.,Lee, S.H.,Michael, B.,Felcetto, T.,Gill, C.,Silver, L.L.,Hermes, J.D.,Bartizal, K.,Barrett, J.,Schmatz, D.,Becker, J.W.,Cully, D.,Singh, S.B.	Platensimycin is a selective FabF inhibitor with potent antibiotic properties.	Nature	2006	441	358	361
2GQF		Crystal structure of flavoprotein HI0933 from Haemophilus influenzae Rd	2006-04-20	2006-05-30	Mulichak, A.M.,Patskovsky, Y.,Keefe, L.J.,Almo, S.C.	Crystal structure of hypothetical flavoprotein HI0933 from Haemophilus influenzae Rd.	To be Published	0	0	0	0
2GMX	16759099	Selective Aminopyridine-Based C-Jun N-terminal Kinase inhibitors with cellular activity	2006-04-07	2006-06-06	Szczepankiewicz, B.G.,Kosogof, C.,Nelson, L.T.,Liu, G.,Liu, B.,Zhao, H.,Serby, M.D.,Xin, Z.,Liu, M.,Gum, R.J.,Haasch, D.L.,Wang, S.,Clampit, J.E.,Johnson, E.F.,Lubben, T.H.,Stashko, M.A.,Olejniczak, E.T.,Sun, C.,Dorwin, S.A.,Haskins, K.,Abad-Zapatero, C.,Fry, E.H.,Hutchins, C.W.,Sham, H.L.,Rondinone, C.M.,Trevillyan, J.M.	Aminopyridine-Based c-Jun N-Terminal Kinase Inhibitors with Cellular Activity and Minimal Cross-Kinase Activity.	J.Med.Chem.	2006	49	3563	3580
2FS4	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring	2006-01-20	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G1N	16480874	Ketopiperazine-based renin inhibitors: Optimization of the ""C"" ring	2006-02-14	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-based renin inhibitors: Optimization of the ""C"" ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G1O	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-14	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G1R	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring	2006-02-14	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G1S	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring	2006-02-14	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G1Y	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-15	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G21	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-15	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G22	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-15	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G24	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-15	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G26	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-15	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2G27	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	2006-02-15	2006-06-13	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Ednunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-Based Renin Inhibitors: Optimization of the ""C"" Ring	BIOORG.MED.CHEM.LETT.	2006	16	2500	2504
2GG0	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2GG2	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2GG3	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2GG7	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2GG8	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2GG9	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2GGC	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2H00		Human methyltransferase 10 domain containing protein	2006-05-12	2006-06-13	Wu, H.,Min, J.,Zeng, H.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Human methyltransferase 10 domain containing protein.	To be Published	0	0	0	0
2H04	16759857	Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors	2006-05-13	2006-06-13	Amarasinghe, K.K.,Evdokimov, A.G.,Xu, K.,Clark, C.M.,Maier, M.B.,Srivastava, A.,Colson, A.O.,Gerwe, G.S.,Stake, G.E.,Howard, B.W.,Pokross, M.E.,Gray, J.L.,Peters, K.G.	Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta.	Bioorg.Med.Chem.Lett.	2006	16	4252	4256
2H17		Structure of human ADP-ribosylation factor-like 5 (ARL5)	2006-05-16	2006-06-13	Rabeh, W.M.,Tempel, W.,Yaniw, D.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.	Structure of human ADP-ribosylation factor-like 5 (ARL5)	To be Published	0	0	0	0
2H16		Structure of human ADP-ribosylation factor-like 5 (ARL5)	2006-05-16	2006-06-13	Rabeh, W.M.,Tempel, W.,Yaniw, D.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.	Structure of human ADP-ribosylation factor-like 5 (ARL5)	To be Published	0	0	0	0
2GGB	17120228	Novel bacterial methionine aminopeptidase inhibitors	2006-03-23	2006-06-13	Evdokimov, A.G.,Pokross, M.,Walter, R.L.,Mekel, M.,Barnett, B.L.,Amburgey, J.,Seibel, W.L.,Soper, S.J.,Djung, J.F.,Fairweather, N.,Diven, C.,Rastogi, V.,Grinius, L.,Klanke, C.,Siehnel, R.,Twinem, T.,Andrews, R.,Curnow, A.	Serendipitous discovery of novel bacterial methionine aminopeptidase inhibitors.	Proteins	2007	66	538	546
2G20	16480874	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring	2006-02-15	2006-06-20	Holsworth, D.D.,Cai, C.,Cheng, X.M.,Cody, W.L.,Downing, D.M.,Erasga, N.,Lee, C.,Powell, N.A.,Edmunds, J.J.,Stier, M.,Jalaie, M.,Zhang, E.,McConnell, P.,Ryan, M.J.,Bryant, J.,Li, T.,Kasani, A.,Hall, E.,Subedi, R.,Rahim, M.,Maiti, S.	Ketopiperazine-based renin inhibitors: optimization of the	Bioorg.Med.Chem.Lett.	2006	16	2500	2504
2H8K	17425406	Human Sulfotranferase SULT1C3 in complex with PAP	2006-06-07	2006-06-20	Allali-Hassani, A.,Pan, P.W.,Dombrovski, L.,Najmanovich, R.,Tempel, W.,Dong, A.,Loppnau, P.,Martin, F.,Thornton, J.,Thonton, J.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.,Vedadi, M.,Arrowsmith, C.H.	Structural and chemical profiling of the human cytosolic sulfotransferases.	Plos Biol.	2007	5	0	0
2ABJ	16143519	Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate.	2005-07-15	2006-06-27	Hu, L.Y.,Boxer, P.A.,Kesten, S.R.,Lei, H.J.,Wustrow, D.J.,Moreland, D.W.,Zhang, L.,Ahn, K.,Ryder, T.R.,Liu, X.,Rubin, J.R.,Fahnoe, K.,Carroll, R.T.,Dutta, S.,Fahnoe, D.C.,Probert, A.W.,Roof, R.L.,Rafferty, M.F.,Kostlan, C.R.,Scholten, J.D.,Hood, M.,Ren, X.D.,Schielke, G.P.,Su, T.Z.,Taylor, C.P.,Mistry, A.,McConnell, P.,Hasemann, C.,Ohren, J.	The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases.	Bioorg.Med.Chem.Lett.	2006	16	2337	2340
2H66	17125854	The Crystal Structure of Plasmodium Vivax 2-Cys peroxiredoxin	2006-05-30	2006-06-27	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
2GM1	16730979	Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide	2006-04-05	2006-06-27	Kim, K.S.,Lu, S.,Cornelius, L.A.,Lombardo, L.J.,Borzilleri, R.M.,Schroeder, G.M.,Sheng, C.,Rovnyak, G.,Crews, D.,Schmidt, R.J.,Williams, D.K.,Bhide, R.S.,Traeger, S.C.,McDonnell, P.A.,Mueller, L.,Sheriff, S.,Newitt, J.A.,Pudzianowski, A.T.,Yang, Z.,Wild, R.,Lee, F.Y.,Batorsky, R.,Ryder, J.S.,Ortega-Nanos, M.,Shen, H.,Gottardis, M.,Roussell, D.L.	Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors.	Bioorg.Med.Chem.Lett.	2006	16	3937	3942
2A4Q	16112859	HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.	2005-06-29	2006-07-04	Chen, K.X.,Njoroge, F.G.,Prongay, A.,Pichardo, J.,Madison, V.,Girijavallabhan, V.	Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease	Bioorg.Med.Chem.Lett.	2005	15	4475	4478
2DPI	16819516	Ternary complex of hPoli with DNA and dCTP	2006-05-12	2006-07-04	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Hoogsteen base pair formation promotes synthesis opposite the 1,N(6)-ethenodeoxyadenosine lesion by human DNA polymerase iota.	Nat.Struct.Mol.Biol.	2006	13	619	625
2DPJ	16819516	structure of hPoli with DNA and dTTP	2006-05-12	2006-07-04	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Hoogsteen base pair formation promotes synthesis opposite the 1,N(6)-ethenodeoxyadenosine lesion by human DNA polymerase iota.	Nat.Struct.Mol.Biol.	2006	13	619	625
2HCI	16820679	Structure of Human Mip-3a Chemokine	2006-06-16	2006-07-04	Malik, Z.A.,Tack, B.F.	Structure of human MIP-3alpha chemokine.	Acta Crystallogr.,Sect.F	2006	62	631	634
2G5T	16759095	Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag	2006-02-23	2006-07-04	Pei, Z.,Li, X.,Longenecker, K.,Von Geldern, T.W.,Wiedeman, P.E.,Lubben, T.H.,Zinker, B.A.,Stewart, K.,Ballaron, S.J.,Stashko, M.A.,Mika, A.K.,Beno, D.W.,Long, M.,Wells, H.,Kempf-Grote, A.J.,Madar, D.J.,McDermott, T.S.,Bhagavatula, L.,Fickes, M.G.,Pireh, D.,Solomon, L.R.,Lake, M.R.,Edalji, R.,Fry, E.H.,Sham, H.L.,Trevillyan, J.M.	Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors.	J.Med.Chem.	2006	49	3520	3535
2GBI	16768443	rat DPP-IV with xanthine inhibitor 4	2006-03-10	2006-07-04	Longenecker, K.L.,Stewart, K.D.,Madar, D.J.,Jakob, C.G.,Fry, E.H.,Wilk, S.,Lin, C.W.,Ballaron, S.J.,Stashko, M.A.,Lubben, T.H.,Yong, H.,Pireh, D.,Pei, Z.,Basha, F.,Wiedeman, P.E.,Von Geldern, T.W.,Trevillyan, J.M.,Stoll, V.S.	Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.	Biochemistry	2006	45	7474	7482
2GBF	16768443	rat dpp-IV with alkynyl cyanopyrrolidine #1	2006-03-10	2006-07-04	Longenecker, K.L.,Stewart, K.D.,Madar, D.J.,Jakob, C.G.,Fry, E.H.,Wilk, S.,Lin, C.W.,Ballaron, S.J.,Stashko, M.A.,Lubben, T.H.,Yong, H.,Pireh, D.,Pei, Z.,Basha, F.,Wiedeman, P.E.,Von Geldern, T.W.,Trevillyan, J.M.,Stoll, V.S.	Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.	Biochemistry	2006	45	7474	7482
2GBC	16768443	Native DPP-IV (CD26) from Rat	2006-03-10	2006-07-04	Longenecker, K.L.,Stewart, K.D.,Madar, D.J.,Jakob, C.G.,Fry, E.H.,Wilk, S.,Lin, C.W.,Ballaron, S.J.,Stashko, M.A.,Lubben, T.H.,Yong, H.,Pireh, D.,Pei, Z.,Basha, F.,Wiedeman, P.E.,Von Geldern, T.W.,Trevillyan, J.M.,Stoll, V.S.	Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.	Biochemistry	2006	45	7474	7482
2GBG	16768443	rat DPP-IV with alkynyl cyanopyrrolidine #2	2006-03-10	2006-07-04	Longenecker, K.L.,Stewart, K.D.,Madar, D.J.,Jakob, C.G.,Fry, E.H.,Wilk, S.,Lin, C.W.,Ballaron, S.J.,Stashko, M.A.,Lubben, T.H.,Yong, H.,Pireh, D.,Pei, Z.,Basha, F.,Wiedeman, P.E.,Von Geldern, T.W.,Trevillyan, J.M.,Stoll, V.S.	Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.	Biochemistry	2006	45	7474	7482
2HA8		Methyltransferase Domain of Human TAR (HIV-1) RNA binding protein 1	2006-06-12	2006-07-11	Wu, H.,Min, J.,Zeng, H.,Loppnau, P.,Battaile, K.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Methyltransferase Domain of Human TAR (HIV-1) RNA binding protein 1 in complex with S-adenosyl-L-homocystein.	To be Published	0	0	0	0
2FSZ	16782818	A second binding site for hydroxytamoxifen within the coactivator-binding groove of estrogen receptor beta	2006-01-23	2006-07-11	Wang, Y.,Chirgadze, N.Y.,Briggs, S.L.,Khan, S.,Jensen, E.V.,Burris, T.P.	A second binding site for hydroxytamoxifen within the coactivator-binding groove of estrogen receptor beta	Proc.Natl.Acad.Sci.Usa	2006	103	9908	9911
2HEH		Crystal Structure of the KIF2C motor domain	2006-06-21	2006-07-18	Wang, J.,Shen, Y.,Tempel, W.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.	Crystal structure of the kif2c motor domain	to be published	0	0	0	0
2H96	16854050	Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors	2006-06-09	2006-07-25	Zhao, H.,Serby, M.D.,Xin, Z.,Szczepankiewicz, B.G.,Liu, M.,Kosogof, C.,Liu, B.,Nelson, L.T.,Johnson, E.F.,Wang, S.,Pederson, T.,Gum, R.J.,Clampit, J.E.,Haasch, D.L.,Abad-Zapatero, C.,Fry, E.H.,Rondinone, C.,Trevillyan, J.M.,Sham, H.L.,Liu, G.	Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.	J.Med.Chem.	2006	49	4455	4458
2AEI	16125385	Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid	2005-07-22	2006-08-01	Kohrt, J.T.,Filipski, K.J.,Cody, W.L.,Cai, C.,Dudley, D.A.,Van Huis, C.A.,Willardsen, J.A.,Rapundalo, S.T.,Saiya-Cork, K.,Leadley, R.J.,Narasimhan, L.,Zhang, E.,Whitlow, M.,Adler, M.,McLean, K.,Chou, Y.L.,McKnight, C.,Arnaiz, D.O.,Shaw, K.J.,Light, D.R.,Edmunds, J.J.	The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex.	Bioorg.Med.Chem.Lett.	2005	15	4752	4756
2G8C	16823038	Atomic-resolution crystal structure of Borrelia burgdorferi OspA via surface entropy reduction	2006-03-02	2006-08-08	Makabe, K.,Tereshko, V.,Gawlak, G.,Yan, S.,Koide, S.	Atomic-resolution crystal structure of Borrelia burgdorferi outer surface protein A via surface engineering.	Protein Sci.	2006	15	1907	1914
2HLZ		Crystal Structure of human ketohexokinase	2006-07-10	2006-08-08	Rabeh, W.M.,Tempel, W.,Nedyalkova, L.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.	Crystal Structure of human ketohexokinase (CASP Target)	To be Published	0	0	0	0
2G3O	16697009	The 2.1A crystal structure of copGFP	2006-02-20	2006-08-15	Wilmann, P.G.,Battad, J.,Petersen, J.,Wilce, M.C.J.,Dove, S.,Devenish, R.J.,Prescott, M.,Rossjohn, J.	The 2.1A crystal structure of copGFP, a representative member of the copepod clade within the green fluorescent protein superfamily	J.Mol.Biol.	2006	359	890	900
2BV8	17118524	The crystal structure of Phycocyanin from Gracilaria chilensis.	2005-06-23	2006-08-16	Contreras-Martel, C.,Matamala, A.,Bruna, C.,Poo-Caama, G.,Almonacid, D.,Figueroa, M.,Martinez-Oyanedel, J.,Bunster, M.	The Structure at 2 A Resolution of Phycocyanin from Gracilaria Chilensis and the Energy Transfer Network in a Pc-Pc Complex.	Biophys.Chem.	2007	125	388	0
2H8Q	16893165	Crystal Structure of a Redshifted Mutant (K83M) of the Red Fluorescent Protein dRFP583/dsRed	2006-06-07	2006-08-22	Shu, X.,Shaner, N.C.,Yarbrough, C.A.,Tsien, R.Y.,Remington, S.J.	Novel Chromophores and Buried Charges Control Color in mFruits(,).	Biochemistry	2006	45	9639	9647
2HVG	17125854	Crystal Structure of Adenylosuccinate Lyase from Plasmodium Vivax	2006-07-28	2006-08-22	Vedadi, M.,Lew, J.,Artz, J.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
2G5N		Indole-amidine Complexes with Bovine Trypsin	2006-02-23	2006-08-29	Kline, A.D.,Briggs, S.L.,Subramaniam, S.	Ligand Epitoping By Proton NMR Chemical Shift Differences	To be published	0	0	0	0
2G5V		Indole-amidine Complexes with Bovine Trypsin	2006-02-23	2006-08-29	Kline, A.D.,Briggs, S.L.,Subramaniam, S.	Ligand Epitoping By Proton NMR Chemical Shift Differences	To be published	0	0	0	0
2G8T		Indole-amidine Complexes with Bovine Trypsin	2006-03-03	2006-09-05	Kline, A.D.,Briggs, S.L.,Subramaniam, S.	Ligand Epitoping By Proton NMR Chemical Shift Differences	To be published	0	0	0	0
2GV2	16925398	MDM2 in complex with an 8-mer p53 peptide analogue	2006-05-02	2006-09-05	Sakurai, K.,Schubert, C.,Kahne, D.	Crystallographic Analysis of an 8-mer p53 Peptide Analogue Complexed with MDM2.	J.Am.Chem.Soc.	2006	128	11000	11001
2HHA	16919457	The structure of DPP4 in complex with an oxadiazole inhibitor	2006-06-28	2006-09-19	Xu, J.,Wei, L.,Mathvink, R.J.,Edmondson, S.D.,Eiermann, G.J.,He, H.,Leone, J.F.,Leiting, B.,Lyons, K.A.,Marsilio, F.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Thornberry, N.A.,Weber, A.E.	Discovery of potent, selective, and orally bioavailable oxadiazole-based dipeptidyl peptidase IV inhibitors.	Bioorg.Med.Chem.Lett.	2006	16	5373	5377
2C0I	16216497	Src family kinase Hck with bound inhibitor A-420983	2005-09-03	2006-09-20	Burchat, A.,Borhani, D.W.,Calderwood, D.J.,Hirst, G.C.,Li, B.,Stachlewitz, R.F.	Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.	Bioorg.Med.Chem.Lett.	2006	16	118	0
2C0T	16216497	Src family kinase Hck with bound inhibitor A-641359	2005-09-07	2006-09-20	Burchat, A.,Borhani, D.W.,Calderwood, D.J.,Hirst, G.C.,Li, B.,Stachlewitz, R.F.	Discovery of A-770041, a Src-Family Selective Orally Active Lck Inhibitor that Prevents Organ Allograft Rejection.	Bioorg.Med.Chem.Lett.	2006	16	118	0
2GP7	16990259	Estrogen Related Receptor-gamma ligand binding domain	2006-04-17	2006-09-26	Wang, L.,Zuercher, W.J.,Consler, T.G.,Lambert, M.H.,Miller, A.B.,Orband-Miller, L.A.,McKee, D.D.,Willson, T.M.,Nolte, R.T.	X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.	J.Biol.Chem.	2006	281	37773	37781
2GPP	16990259	Estrogen Related Receptor-gamma ligand binding domain complexed with a RIP140 peptide and synthetic ligand GSK4716	2006-04-18	2006-09-26	Wang, L.,Zuercher, W.J.,Consler, T.G.,Lambert, M.H.,Miller, A.B.,Orband-Miller, L.A.,McKee, D.D.,Willson, T.M.,Nolte, R.T.	X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.	J.Biol.Chem.	2006	281	37773	37781
2I80	17015835	Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies	2006-08-31	2006-09-26	Liu, S.,Chang, J.S.,Herberg, J.T.,Horng, M.M.,Tomich, P.K.,Lin, A.H.,Marotti, K.R.	Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies.	Proc.Natl.Acad.Sci.Usa	2006	103	15178	15183
2I8C	17015835	Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies	2006-09-01	2006-09-26	Liu, S.,Chang, J.S.,Herberg, J.T.,Horng, M.M.,Tomich, P.K.,Lin, A.H.,Marotti, K.R.	Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies.	Proc.Natl.Acad.Sci.Usa	2006	103	15178	15183
2GPV	16990259	Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen and a SMRT peptide	2006-04-18	2006-09-26	Wang, L.,Zuercher, W.J.,Consler, T.G.,Lambert, M.H.,Miller, A.B.,Orband-Miller, L.A.,McKee, D.D.,Willson, T.M.,Nolte, R.T.	X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.	J.Biol.Chem.	2006	281	37773	37781
2GPO	16990259	Estrogen Related Receptor-gamma ligand binding domain complexed with a synthetic peptide from RIP140	2006-04-18	2006-09-26	Wang, L.,Zuercher, W.J.,Consler, T.G.,Lambert, M.H.,Miller, A.B.,Orband-Miller, L.A.,McKee, D.D.,Willson, T.M.,Nolte, R.T.	X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.	J.Biol.Chem.	2006	281	37773	37781
2GPU	16990259	Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen	2006-04-18	2006-09-26	Wang, L.,Zuercher, W.J.,Consler, T.G.,Lambert, M.H.,Miller, A.B.,Orband-Miller, L.A.,McKee, D.D.,Willson, T.M.,Nolte, R.T.	X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.	J.Biol.Chem.	2006	281	37773	37781
2I87	17015835	Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies	2006-09-01	2006-10-03	Liu, S.,Chang, J.S.,Herberg, J.T.,Horng, M.M.,Tomich, P.K.,Lin, A.H.,Marotti, K.R.	Allosteric inhibition of Staphylococcus aureus D-alanine:D-alanine ligase revealed by crystallographic studies.	Proc.Natl.Acad.Sci.Usa	2006	103	15178	15183
2HMK	16980501	Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to Phenanthrene	2006-07-11	2006-10-10	Ferraro, D.J.,Okerlund, A.L.,Mowers, J.C.,Ramaswamy, S.	Structural basis for regioselectivity and stereoselectivity of product formation by naphthalene 1,2-dioxygenase.	J.Bacteriol.	2006	188	6986	6994
2I40	16997559	Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor	2006-08-21	2006-10-10	Bamborough, P.,Christopher, J.A.,Cutler, G.J.,Dickson, M.C.,Mellor, G.W.,Morey, J.V.,Patel, C.B.,Shewchuk, L.M.	5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase	Bioorg.Med.Chem.Lett.	2006	16	6236	6240
2GIU	16632357	Human estrogen receptor beta ligand-binding domain in complex with compound 45	2006-03-29	2006-10-10	Wilkening, R.R.,Ratcliffe, R.W.,Tynebor, E.C.,Wildonger, K.J.,Fried, A.K.,Hammond, M.L.,Mosley, R.T.,Fitzgerald, P.M.D.,Sharma, N.,McKeever, B.M.,Nilsson, S.,Carlquist, M.,Thorsell, A.,Locco, L.,Katz, R.,Frisch, K.,Birzin, E.T.,Wilkinson, H.A.,Mitra, S.,Cai, S.,Hayes, E.C.,Schaeffer, J.M.,Rohrer, S.P.	The discovery of tetrahydrofluorenones as a new class of estrogen receptor beta-subtype selective ligands.	Bioorg.Med.Chem.Lett.	2006	16	3489	3494
2I4Q	17574423	Human renin/PF02342674 complex	2006-08-22	2006-10-24	Powell, N.A.,Ciske, F.L.,Cai, C.,Holsworth, D.D.,Mennen, K.,Van Huis, C.A.,Jalaie, M.,Day, J.,Mastronardi, M.,McConnell, P.,Mochalkin, I.,Zhang, E.,Ryan, M.J.,Bryant, J.,Collard, W.,Ferreira, S.,Gu, C.,Collins, R.,Edmunds, J.J.	Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors.	Bioorg.Med.Chem.	2007	15	5912	5949
2I0G	17034120	Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia	2006-08-10	2006-10-24	Norman, B.H.,Dodge, J.A.,Richardson, T.I.,Borromeo, P.S.,Lugar, C.W.,Jones, S.A.,Chen, K.,Wang, Y.,Durst, G.L.,Barr, R.J.,Montrose-Rafizadeh, C.,Osborne, H.E.,Amos, R.M.,Guo, S.,Boodhoo, A.,Krishnan, V.	Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia.	J.Med.Chem.	2006	49	6155	6157
2NML	17444515	Crystal structure of HEF2/ERH at 1.55 A resolution	2006-10-21	2006-10-31	Jin, T.,Guo, F.,Serebriiskii, I.G.,Howard, A.,Zhang, Y.Z.	A 1.55 A resolution X-ray crystal structure of HEF2/ERH and insights into its transcriptional and cell-cycle interaction networks.	Proteins	2007	68	427	437
2NPM	21853016	crystal structure of Cryptosporidium parvum 14-3-3 protein in complex with peptide	2006-10-27	2006-11-07	Brokx, S.J.,Wernimont, A.K.,Dong, A.,Wasney, G.A.,Lin, Y.H.,Lew, J.,Vedadi, M.,Lee, W.H.,Hui, R.	Characterization of 14-3-3 proteins from Cryptosporidium parvum.	Plos One	2011	6	0	0
2IKO	17113558	Crystal Structure of Human Renin Complexed with Inhibitor	2006-10-02	2006-11-14	Sarver, R.W.,Peevers, J.,Cody, W.L.,Ciske, F.L.,Dyer, J.,Emerson, S.D.,Hagadorn, J.C.,Holsworth, D.D.,Jalaie, M.,Kaufman, M.,Mastronardi, M.,McConnell, P.,Powell, N.A.,Quin, J.,Van Huis, C.A.,Zhang, E.,Mochalkin, I.	Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.	Anal.Biochem.	2007	360	30	40
2IE2	17010376	The 1.7 A crystal structure of Dronpa: a photoswitchable green fluorescent protein	2006-09-16	2006-11-14	Wilmann, P.G.,Turcic, K.,Battad, J.M.,Wilce, M.C.J.,Devenish, R.J.,Prescott, M.,Rossjohn, J.	The 1.7 A Crystal Structure of Dronpa: A Photoswitchable Green Fluorescent Protein	J.Mol.Biol.	2006	364	213	224
2HWG	17053069	Structure of phosphorylated Enzyme I of the phosphoenolpyruvate:sugar phosphotransferase system	2006-08-01	2006-11-14	Teplyakov, A.,Lim, K.,Zhu, P.P.,Kapadia, G.,Chen, C.C.,Schwartz, J.,Howard, A.,Reddy, P.T.,Peterkofsky, A.,Herzberg, O.	Structure of phosphorylated enzyme I, the phosphoenolpyruvate:sugar phosphotransferase system sugar translocation signal protein.	Proc.Natl.Acad.Sci.Usa	2006	103	16218	16223
2FKG	17093048	The Crystal Structure of Engineered OspA	2006-01-04	2006-11-21	Makabe, K.,McElheny, D.,Tereshko, V.,Hilyard, A.,Gawlak, G.,Yan, S.,Koide, A.,Koide, S.	Atomic structures of peptide self-assembly mimics.	Proc.Natl.Acad.Sci.Usa	2006	103	17753	17758
2FKJ	17093048	The crystal structure of engineered OspA	2006-01-04	2006-11-21	Makabe, K.,McElheny, D.,Tereshko, V.,Hilyard, A.,Gawlak, G.,Yan, S.,Koide, A.,Koide, S.	Atomic structures of peptide self-assembly mimics.	Proc.Natl.Acad.Sci.Usa	2006	103	17753	17758
2HNX	17077479	Crystal Structure of aP2	2006-07-13	2006-11-28	Marr, E.,Tardie, M.,Carty, M.,Brown Phillips, T.,Wang, I.K.,Soeller, W.,Qiu, X.,Karam, G.	Expression, purification, crystallization and structure of human adipocyte lipid-binding protein (aP2).	Acta Crystallogr.,Sect.F	2006	62	1058	1060
2IL2	17113558	Crystal Structure of Human Renin Complexed with Inhibitor	2006-10-02	2006-12-05	Sarver, R.W.,Peevers, J.,Cody, W.L.,Ciske, F.L.,Dyer, J.,Emerson, S.D.,Hagadorn, J.C.,Holsworth, D.D.,Jalaie, M.,Kaufman, M.,Mastronardi, M.,McConnell, P.,Powell, N.A.,Quin, J.,Van Huis, C.A.,Zhang, E.,Mochalkin, I.	Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.	Anal.Biochem.	2007	360	30	40
2NYU		Crystal Structure of Human FtsJ homolog 2 (E.coli) protein in complex with S-adenosylmethionine	2006-11-21	2006-12-05	Wu, H.,Dong, A.,Zeng, H.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of Human FtsJ homolog 2 (E.coli) protein in complex with AdoMet	To be Published	0	0	0	0
2IKU	17113558	Crystal Structure of Human Renin Complexed with Inhibitors	2006-10-02	2006-12-05	Sarver, R.W.,Peevers, J.,Cody, W.L.,Ciske, F.L.,Dyer, J.,Emerson, S.D.,Hagadorn, J.C.,Holsworth, D.D.,Jalaie, M.,Kaufman, M.,Mastronardi, M.,McConnell, P.,Powell, N.A.,Quin, J.,Van Huis, C.A.,Zhang, E.,Mochalkin, I.	Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.	Anal.Biochem.	2007	360	30	40
2HEJ	17034817	Crystal structure of 17alpha-hydroxysteroid dehydrogenase in complex with NADP(H) in a closed conformation	2006-06-21	2006-12-05	Faucher, F.,Pereira de Jesus-Tran, K.,Cantin, L.,Luu-The, V.,Labrie, F.,Breton, R.	Crystal Structures of Mouse 17alpha-Hydroxysteroid Dehydrogenase (Apoenzyme and Enzyme-NADP(H) Binary Complex): Identification of Molecular Determinants Responsible for the Unique 17alpha-reductive Activity of this Enzyme.	J.Mol.Biol.	2006	364	747	763
2F9I	16460018	Crystal Structure of the carboxyltransferase subunit of ACC from Staphylococcus aureus	2005-12-05	2006-12-05	Bilder, P.,Lightle, S.,Bainbridge, G.,Ohren, J.,Finzel, B.,Sun, F.,Holley, S.,Al-Kassim, L.,Spessard, C.,Melnick, M.,Newcomer, M.,Waldrop, G.L.	The structure of the carboxyltransferase component of acetyl-coA carboxylase reveals a zinc-binding motif unique to the bacterial enzyme.	Biochemistry	2006	45	1712	1722
2DOH	16964966	The X-ray crystallographic structure of the angiogenesis inhibitor, angiostatin, bound a to a peptide from the group A streptococcal surface protein PAM	2006-04-29	2006-12-05	Cnudde, S.E.,Prorok, M.,Castellino, F.J.,Geiger, J.H.	X-ray crystallographic structure of the angiogenesis inhibitor, angiostatin, bound to a peptide from the group A streptococcal surface protein PAM	Biochemistry	2006	45	11052	11060
2F9Y	16460018	The Crystal Structure of The Carboxyltransferase Subunit of ACC from Escherichia coli	2005-12-06	2006-12-12	Bilder, P.,Lightle, S.,Bainbridge, G.,Ohren, J.,Finzel, B.,Sun, F.,Holley, S.,Al-Kassim, L.,Spessard, C.,Melnick, M.,Newcomer, M.,Waldrop, G.L.	The Structure of the Carboxyltransferase Component of Acetyl-CoA Carboxylase Reveals a Zinc-Binding Motif Unique to the Bacterial Enzyme(,).	Biochemistry	2006	45	1712	1722
2I03	17034148	Crystal structure of human dipeptidyl peptidase 4 (DPP IV) with potent alkynyl cyanopyrrolidine (ABT-279)	2006-08-09	2006-12-12	Madar, D.J.,Kopecka, H.,Pireh, D.,Yong, H.,Pei, Z.,Li, X.,Wiedeman, P.E.,Djuric, S.W.,Von Geldern, T.W.,Fickes, M.G.,Bhagavatula, L.,McDermott, T.,Wittenberger, S.,Richards, S.J.,Longenecker, K.L.,Stewart, K.D.,Lubben, T.H.,Ballaron, S.J.,Stashko, M.A.,Long, M.A.,Wells, H.,Zinker, B.A.,Mika, A.K.,Beno, D.W.,Kempf-Grote, A.J.,Polakowski, J.,Segreti, J.,Reinhart, G.A.,Fryer, R.M.,Sham, H.L.,Trevillyan, J.M.	Discovery of 2-[4-{{2-(2S,5R)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]- 4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid (ABT-279): a very potent, selective, effective, and well-tolerated inhibitor of dipeptidyl peptidase-IV, useful for the treatment of diabetes.	J.Med.Chem.	2006	49	6416	6420
2FLL	16615915	Ternary complex of human DNA polymerase iota with DNA and dTTP	2006-01-06	2006-12-12	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	An incoming nucleotide imposes an anti to syn conformational change on the templating purine in the human DNA polymerase-iota active site.	Structure	2006	14	749	755
2ISV	17166851	Structure of Giardia fructose-1,6-biphosphate aldolase in complex with phosphoglycolohydroxamate	2006-10-18	2006-12-12	Galkin, A.,Kulakova, L.,Melamud, E.,Li, L.,Wu, C.,Mariano, P.,Dunaway-Mariano, D.,Nash, T.E.,Herzberg, O.	Characterization, kinetics, and crystal structures of fructose-1,6-bisphosphate aldolase from the human parasite, Giardia lamblia.	J.Biol.Chem.	2007	282	4859	4867
2O1Z		Plasmodium vivax Ribonucleotide Reductase Subunit R2 (Pv086155)	2006-11-29	2006-12-12	DONG, A.,TEMPEL, W.,QIU, W.,LEW, J.,WERNIMONT, A.K.,LIN, Y.H.,HASSANALI, A.,MELONE, M.,ZHAO, Y.,NORDLUND, P.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Sundstrom, M.,Bochkarev, A.,Hui, R.,Artz, J.D.,Amani, M.	Crystal structure of Plasmodium vivax Ribonucleotide Reductase Subunit R2 (Pv086155)	To be Published	0	0	0	0
2I1J	17134719	Moesin from Spodoptera frugiperda at 2.1 angstroms resolution	2006-08-14	2006-12-19	Li, Q.,Nance, M.R.,Kulikauskas, R.,Nyberg, K.,Fehon, R.,Karplus, P.A.,Bretscher, A.,Tesmer, J.J.	Self-masking in an Intact ERM-merlin Protein: An Active Role for the Central alpha-Helical Domain.	J.Mol.Biol.	2007	365	1446	1459
2I1K	17134719	Moesin from Spodoptera frugiperda reveals the coiled-coil domain at 3.0 angstrom resolution	2006-08-14	2006-12-19	Li, Q.,Nance, M.R.,Kulikauskas, R.,Nyberg, K.,Fehon, R.,Karplus, P.A.,Bretscher, A.,Tesmer, J.J.	Self-masking in an Intact ERM-merlin Protein: An Active Role for the Central alpha-Helical Domain.	J.Mol.Biol.	2007	365	1446	1459
2FYY	17082594	The role of T cell receptor alpha genes in directing human MHC restriction	2006-02-08	2006-12-26	Miles, J.J.,Borg, N.A.,Brennan, R.M.,Tynan, F.E.,Kjer-Nielsen, L.,Silins, S.L.,Bell, M.J.,Burrows, J.M.,McCluskey, J.,Rossjohn, J.,Burrows, S.R.	TCRalpha genes direct MHC restriction in the potent human T cell response to a class I-bound viral epitope	J.Immunol.	2006	177	6804	6814
2FZ3	17082594	The role of T cell receptor alpha genes in directing human MHC restriction	2006-02-09	2006-12-26	Miles, J.J.,Borg, N.A.,Brennan, R.M.,Tynan, F.E.,Kjer-Nielsen, L.,Silins, S.L.,Bell, M.J.,Burrows, J.M.,McCluskey, J.,Rossjohn, J.,Burrows, S.R.	TCRalpha genes direct MHC restriction in the potent human T cell response to a class I-bound viral epitope	J.Immunol.	2006	177	6804	6814
2OB0		Human MAK3 homolog in complex with Acetyl-CoA	2006-12-18	2006-12-26	Schuetz, A.,Walker, J.R.,Antoshenko, T.,Wu, H.,Bernstein, G.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	Structure of Human MAK3 homolog	To be Published	0	0	0	0
2OB4	22496338	Human Ubiquitin-Conjugating Enzyme CDC34	2006-12-18	2006-12-26	Sheng, Y.,Hong, J.H.,Doherty, R.,Srikumar, T.,Shloush, J.,Avvakumov, G.V.,Walker, J.R.,Xue, S.,Neculai, D.,Wan, J.W.,Kim, S.K.,Arrowsmith, C.H.,Raught, B.,Dhe-Paganon, S.	A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen.	Mol Cell Proteomics	2012	11	329	341
2I6A	17154503	Human Adenosine Kinase in Complex With 5'-Deoxy-5-Iodotubercidin	2006-08-28	2007-01-02	Muchmore, S.W.,Smith, R.A.,Stewart, A.O.,Cowart, M.D.,Gomtsyan, A.,Matulenko, M.A.,Yu, H.,Severin, J.M.,Bhagwat, S.S.,Lee, C.H.,Kowaluk, E.A.,Jarvis, M.F.,Jakob, C.L.	Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes.	J.Med.Chem.	2006	49	6726	6731
2I6B	17154503	Human Adenosine Kinase in Complex with An Acetylinic Inhibitor	2006-08-28	2007-01-02	Muchmore, S.W.,Smith, R.A.,Stewart, A.O.,Cowart, M.D.,Gomtsyan, A.,Matulenko, M.A.,Yu, H.,Severin, J.M.,Bhagwat, S.S.,Lee, C.H.,Kowaluk, E.A.,Jarvis, M.F.,Jakob, C.L.	Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes.	J.Med.Chem.	2006	49	6726	6731
2O8P	21853016	Crystal structure of a putative 14-3-3 protein from Cryptosporidium parvum, cgd7_2470	2006-12-12	2007-01-09	Brokx, S.J.,Wernimont, A.K.,Dong, A.,Wasney, G.A.,Lin, Y.H.,Lew, J.,Vedadi, M.,Lee, W.H.,Hui, R.	Characterization of 14-3-3 proteins from Cryptosporidium parvum.	Plos One	2011	6	0	0
2O8J	20084102	Human euchromatic histone methyltransferase 2	2006-12-12	2007-01-16	Wu, H.,Min, J.,Lunin, V.V.,Antoshenko, T.,Dombrovski, L.,Zeng, H.,Allali-Hassani, A.,Campagna-Slater, V.,Vedadi, M.,Arrowsmith, C.H.,Plotnikov, A.N.,Schapira, M.	Structural biology of human H3K9 methyltransferases	Plos One	2010	5	0	0
2GVF	16730985	HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021	2006-05-02	2007-01-23	Arasappan, A.,Njoroge, F.G.,Chen, K.X.,Venkatraman, S.,Parekh, T.N.,Gu, H.,Pichardo, J.,Butkiewicz, N.,Prongay, A.,Madison, V.,Girijavallabhan, V.	P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.	Bioorg.Med.Chem.Lett.	2006	16	3960	3965
2HM1	17049233	Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2)	2006-07-10	2007-01-23	Freskos, J.N.,Fobian, Y.M.,Benson, T.E.,Moon, J.B.,Bienkowski, M.J.,Brown, D.L.,Emmons, T.L.,Heintz, R.,Laborde, A.,McDonald, J.J.,Mischke, B.V.,Molyneaux, J.M.,Mullins, P.B.,Bryan Prince, D.,Paddock, D.J.,Tomasselli, A.G.,Winterrowd, G.	Design of potent inhibitors of human beta-secretase. Part 2.	Bioorg.Med.Chem.Lett.	2007	17	78	81
2HIZ	17046251	Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor	2006-06-29	2007-01-23	Freskos, J.N.,Fobian, Y.M.,Benson, T.E.,Bienkowski, M.J.,Brown, D.L.,Emmons, T.L.,Heintz, R.,Laborde, A.,McDonald, J.J.,Mischke, B.V.,Molyneaux, J.M.,Moon, J.B.,Mullins, P.B.,Bryan Prince, D.,Paddock, D.J.,Tomasselli, A.G.,Winterrowd, G.	Design of potent inhibitors of human beta-secretase. Part 1.	Bioorg.Med.Chem.Lett.	2007	17	73	77
2IRW	17110106	Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor	2006-10-16	2007-01-23	Patel, J.R.,Shuai, Q.,Dinges, J.,Winn, M.,Pliushchev, M.,Fung, S.,Monzon, K.,Chiou, W.,Wang, J.,Pan, L.,Wagaw, S.,Engstrom, K.,Kerdesky, F.A.,Longenecker, K.,Judge, R.,Qin, W.,Imade, H.M.,Stolarik, D.,Beno, D.W.,Brune, M.,Chovan, L.E.,Sham, H.L.,Jacobson, P.,Link, J.T.	Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation.	Bioorg.Med.Chem.Lett.	2007	17	750	755
2OBD	17237796	Crystal Structure of Cholesteryl Ester Transfer Protein	2006-12-18	2007-01-23	Qiu, X.,Mistry, A.,Ammirati, M.J.,Chrunyk, B.A.,Clark, R.W.,Cong, Y.,Culp, J.S.,Danley, D.E.,Freeman, T.B.,Geoghegan, K.F.,Griffor, M.C.,Hawrylik, S.J.,Hayward, C.M.,Hensley, P.,Hoth, L.R.,Karam, G.A.,Lira, M.E.,Lloyd, D.B.,McGrath, K.M.,Stutzman-Engwall, K.J.,Subashi, A.K.,Subashi, T.A.,Thompson, J.F.,Wang, I.K.,Zhao, H.,Seddon, A.P.	Crystal structure of cholesteryl ester transfer protein reveals a long tunnel and four bound lipid molecules.	Nat.Struct.Mol.Biol.	2007	14	106	113
2FTD	16509577	Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound	2006-01-24	2007-01-30	Yamashita, D.S.,Marquis, R.W.,Xie, R.,Nidamarthy, S.D.,Oh, H.J.,Jeong, J.U.,Erhard, K.F.,Ward, K.W.,Roethke, T.J.,Smith, B.R.,Cheng, H.Y.,Geng, X.,Lin, F.,Offen, P.H.,Wang, B.,Nevins, N.,Head, M.S.,Haltiwanger, R.C.,Narducci Sarjeant, A.A.,Liable-Sands, L.M.,Zhao, B.,Smith, W.W.,Janson, C.A.,Gao, E.,Tomaszek, T.,McQueney, M.,James, I.E.,Gress, C.J.,Zembryki, D.L.,Lark, M.W.,Veber, D.F.	Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors.	J.Med.Chem.	2006	49	1597	1612
2OKV	17264083	c-Myc DNA Unwinding Element Binding Protein	2007-01-17	2007-01-30	Kemp, M.,Bae, B.,Yu, J.P.,Ghosh, M.,Leffak, M.,Nair, S.K.	Structure and Function of the c-myc DNA-unwinding Element-binding Protein DUE-B.	J.Biol.Chem.	2007	282	10441	10448
2O4D		Crystal Structure of a hypothetical protein from Pseudomonas aeruginosa	2006-12-04	2007-01-30	McGrath, T.E.,Battaile, K.,Kisselman, G.,Romanov, V.,Wu-Brown, J.,Virag, C.,Ng, I.,Kimber, M.,Edwards, A.M.,Pai, E.F.,Chirgadze, N.Y.	Crystal Structure of a hypothetical protein from Pseudomonas aeruginosa	To be Published	0	0	0	0
2OBA		Pseudomonas aeruginosa 6-pyruvoyl tetrahydrobiopterin synthase	2006-12-18	2007-01-30	McGrath, T.E.,Kisselman, G.,Battaile, K.,Romanov, V.,Wu-Brown, J.,Guthrie, J.,Virag, C.,Mansoury, K.,Edwards, A.M.,Pai, E.F.,Chirgadze, N.Y.	Pseudomonas aeruginosa 6-pyruvoyl tetrahydrobiopterin synthase	TO BE PUBLISHED	0	0	0	0
2OLM		ArfGap domain of HIV-1 Rev binding protein	2007-01-19	2007-01-30	Tong, Y.,Tempel, W.,Shen, L.,Dimov, S.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.,Structural Genomics Consortium (SGC)	ArfGap domain of HIV-1 Rev binding protein	To be Published	0	0	0	0
2NVE	17223530	Soluble domain of Rieske Iron Sulfur Protein	2006-11-12	2007-02-06	Kolling, D.J.,Brunzelle, J.S.,Lhee, S.,Crofts, A.R.,Nair, S.K.	Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.	Structure	2007	15	29	38
2NVG	17223530	Soluble domain of Rieske Iron Sulfur protein.	2006-11-12	2007-02-06	Kolling, D.J.,Brunzelle, J.S.,Lhee, S.,Crofts, A.R.,Nair, S.K.	Atomic resolution structures of rieske iron-sulfur protein: role of hydrogen bonds in tuning the redox potential of iron-sulfur clusters.	Structure	2007	15	29	38
2FXD	17537865	X-ray crystal structure of HIV-1 protease IRM mutant complexed with atazanavir (BMS-232632)	2006-02-04	2007-02-20	Klei, H.E.,Kish, K.,Lin, P.F.,Guo, Q.,Friborg, J.,Rose, R.E.,Zhang, Y.,Goldfarb, V.,Langley, D.R.,Wittekind, M.,Sheriff, S.	X-ray crystal structures of human immunodeficiency virus type 1 protease mutants complexed with atazanavir.	J.Virol.	2007	81	9525	9535
2NW2	17259989	Crystal structure of ELS4 TCR at 1.4A	2006-11-14	2007-02-27	Tynan, F.E.,Reid, H.H.,Kjer-Nielsen, L.,Miles, J.J.,Wilce, M.C.,Kostenko, L.,Borg, N.A.,Williamson, N.A.,Beddoe, T.,Purcell, A.W.,Burrows, S.R.,McCluskey, J.,Rossjohn, J.	A T cell receptor flattens a bulged antigenic peptide presented by a major histocompatibility complex class I molecule	Nat.Immunol.	2007	8	268	276
2NX5	17259989	Crystal structure of ELS4 TCR bound to HLA-B*3501 presenting EBV peptide EPLPQGQLTAY at 1.7A	2006-11-16	2007-02-27	Tynan, F.E.,Reid, H.H.,Kjer-Nielsen, L.,Miles, J.J.,Wilce, M.C.,Kostenko, L.,Borg, N.A.,Williamson, N.A.,Beddoe, T.,Purcell, A.W.,Burrows, S.R.,McCluskey, J.,Rossjohn, J.	A T cell receptor flattens a bulged antigenic peptide presented by a major histocompatibility complex class I molecule	Nat.Immunol.	2007	8	268	276
2OU2		Acetyltransferase domain of Human HIV-1 Tat interacting protein, 60kDa, isoform 3	2007-02-09	2007-02-27	Wu, H.,Min, J.,Dombrovski, L.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The Crystal Structure of acetyltransferase domain of Human HIV-1 Tat interacting protein in complex with acetylcoenzyme A.	To be Published	0	0	0	0
2OQ0		Crystal Structure of the First HIN-200 Domain of Interferon-Inducible Protein 16	2007-01-30	2007-02-27	Liao, J.C.C.,Lam, R.,Ravichandran, M.,Ma, J.,Tempel, W.,Chirgadze, N.Y.,Arrowsmith, C.H.	Crystal Structure of the First HIN-200 Domain of Interferon-Inducible Protein 16	To be Published	0	0	0	0
2IQG	17300163	Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE)	2006-10-13	2007-02-27	Maillard, M.C.,Hom, R.K.,Benson, T.E.,Moon, J.B.,Mamo, S.,Bienkowski, M.,Tomasselli, A.G.,Woods, D.D.,Prince, D.B.,Paddock, D.J.,Emmons, T.L.,Tucker, J.A.,Dappen, M.S.,Brogley, L.,Thorsett, E.D.,Jewett, N.,Sinha, S.,John, V.	Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.	J.Med.Chem.	2007	50	776	781
2OAE	17276063	Crystal structure of rat dipeptidyl peptidase (DPPIV) with thiazole-based peptide mimetic #31	2006-12-15	2007-02-27	Backes, B.J.,Longenecker, K.,Hamilton, G.L.,Stewart, K.,Lai, C.,Kopecka, H.,von Geldern, T.W.,Madar, D.J.,Pei, Z.,Lubben, T.H.,Zinker, B.A.,Tian, Z.,Ballaron, S.J.,Stashko, M.A.,Mika, A.K.,Beno, D.W.,Kempf-Grote, A.J.,Black-Schaefer, C.,Sham, H.L.,Trevillyan, J.M.	Pyrrolidine-constrained phenethylamines: The design of potent, selective, and pharmacologically efficacious dipeptidyl peptidase IV (DPP4) inhibitors from a lead-like screening hit.	Bioorg.Med.Chem.Lett.	2007	17	2005	2012
2OW9	17623656	Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor	2007-02-15	2007-02-27	Johnson, A.R.,Pavlovsky, A.G.,Ortwine, D.F.,Prior, F.,Man, C.F.,Bornemeier, D.A.,Banotai, C.A.,Mueller, W.T.,McConnell, P.,Yan, C.,Baragi, V.,Lesch, C.,Roark, W.H.,Wilson, M.,Datta, K.,Guzman, R.,Han, H.K.,Dyer, R.D.	Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.	J.Biol.Chem.	2007	282	27781	27791
2OH2		Ternary Complex of Human DNA Polymerase	2007-01-09	2007-02-27	Lone, S.,Townson, S.A.,Uljon, S.N.,Johnson, R.E.,Brahma, A.,Nair, D.T.,Prakash, S.,Prakash, L.,Aggarwal, A.K.	Ternary complex of the catalytic core of human DNA polymerase Kappa with DNA and dTT	To be Published	0	0	0	0
2OGZ	17239592	Crystal structure of DPP-IV complexed with Lilly aryl ketone inhibitor	2007-01-09	2007-03-06	Sheehan, S.M.,Mest, H.J.,Watson, B.M.,Klimkowski, V.J.,Timm, D.E.,Cauvin, A.,Parsons, S.H.,Shi, Q.,Canada, E.J.,Wiley, M.R.,Ruehter, G.,Evers, B.,Petersen, S.,Blaszczak, L.C.,Pulley, S.R.,Margolis, B.J.,Wishart, G.N.,Renson, B.,Hankotius, D.,Mohr, M.,Zechel, J.C.,Michael Kalbfleisch, J.,Dingess-Hammond, E.A.,Boelke, A.,Weichert, A.G.	Discovery of non-covalent dipeptidyl peptidase IV inhibitors which induce a conformational change in the active site.	Bioorg.Med.Chem.Lett.	2007	17	1765	1768
2OVY	17228859	Crystal structure of the catalytic domain of rat phosphodiesterase 10A	2007-02-15	2007-03-06	Chappie, T.A.,Humphrey, J.M.,Allen, M.P.,Estep, K.G.,Fox, C.B.,Lebel, L.A.,Liras, S.,Marr, E.S.,Menniti, F.S.,Pandit, J.,Schmidt, C.J.,Tu, M.,Williams, R.D.,Yang, F.V.	Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors	J.Med.Chem.	2007	50	182	185
2OZU		Crystal structure of human MYST histone acetyltransferase 3 in complex with acetylcoenzyme A	2007-02-27	2007-03-13	Wu, H.,Min, J.,Dombrovski, L.,Bernstein, G.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	The crystal structure of human MYST histone acetyltransferase 3 in complex with acetylcoenzyme A	To be Published	0	0	0	0
2OH0	17258463	Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine Based Inhibitors	2007-01-09	2007-03-20	Zhu, G.D.,Gong, J.,Gandhi, V.B.,Woods, K.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Stoll, V.S.,Mamo, M.,Li, Q.,Rosenberg, S.H.,Giranda, V.L.	Design and synthesis of pyridine-pyrazolopyridine-based inhibitors of protein kinase B/Akt.	Bioorg.Med.Chem.	2007	15	2441	2452
2GBW	17349044	Crystal Structure of Biphenyl 2,3-Dioxygenase from Sphingomonas yanoikuyae B1	2006-03-12	2007-03-20	Ferraro, D.J.,Brown, E.N.,Yu, C.L.,Parales, R.E.,Gibson, D.T.,Ramaswamy, S.	Structural investigations of the ferredoxin and terminal oxygenase components of the biphenyl 2,3-dioxygenase from Sphingobium yanoikuyae B1.	Bmc Struct.Biol.	2007	7	10	10
2GBX	17349044	Crystal Structure of Biphenyl 2,3-Dioxygenase from Sphingomonas yanoikuyae B1 Bound to Biphenyl	2006-03-12	2007-03-20	Ferraro, D.J.,Brown, E.N.,Yu, C.L.,Parales, R.E.,Gibson, D.T.,Ramaswamy, S.	Structural investigations of the ferredoxin and terminal oxygenase components of the biphenyl 2,3-dioxygenase from Sphingobium yanoikuyae B1.	Bmc Struct.Biol.	2007	7	10	10
2OVH	17356170	Progesterone Receptor with Bound Asoprisnil and a Peptide from the Co-Repressor SMRT	2007-02-13	2007-03-20	Madauss, K.P.,Grygielko, E.T.,Deng, S.J.,Sulpizio, A.C.,Stanley, T.B.,Wu, C.,Short, S.A.,Thompson, S.K.,Stewart, E.L.,Laping, N.J.,Williams, S.P.,Bray, J.D.	A structural and in vitro characterization of asoprisnil: a selective progesterone receptor modulator.	Mol.Endocrinol.	2007	21	1066	1081
2OKJ	17384644	The X-ray crystal structure of the 67kDa isoform of Glutamic Acid Decarboxylase (GAD67)	2007-01-17	2007-03-27	Fenalti, G.,Law, R.H.P.,Buckle, A.M.,Langendorf, C.,Tuck, K.,Rosado, C.J.,Faux, N.G.,Mahmood, K.,Hampe, C.S.,Banga, J.P.,Wilce, M.,Schmidberger, J.,Rossjohn, J.,El-Kabbani, O.,Pike, R.N.,Smith, A.I.,Mackay, I.R.,Rowley, M.J.,Whisstock, J.C.	GABA production by glutamic acid decarboxylase is regulated by a dynamic catalytic loop.	Nat.Struct.Mol.Biol.	2007	14	280	286
2OKK	17384644	The X-ray crystal structure of the 65kDa isoform of Glutamic Acid Decarboxylase (GAD65)	2007-01-17	2007-03-27	Fenalti, G.,Law, R.H.,Buckle, A.M.,Langendorf, C.,Tuck, K.,Rosado, C.J.,Faux, N.G.,Mahmood, K.,Hampe, C.S.,Banga, J.P.,Wilce, M.,Schmidberger, J.,Rossjohn, J.,El-Kabbani, O.,Pike, R.N.,Smith, A.I.,Mackay, I.R.,Rowley, M.J.,Whisstock, J.C.	GABA production by glutamic acid decarboxylase is regulated by a dynamic catalytic loop.	Nat.Struct.Mol.Biol.	2007	14	280	286
2OXE	18702514	Structure of the Human Pancreatic Lipase-related Protein 2	2007-02-20	2007-03-27	Eydoux, C.,Spinelli, S.,Davis, T.L.,Walker, J.R.,Seitova, A.,Dhe-Paganon, S.,De Caro, A.,Cambillau, C.,Carriere, F.	Structure of human pancreatic lipase-related protein 2 with the lid in an open conformation.	Biochemistry	2008	47	9553	9564
2P0K		Crystal structure of SCMH1	2007-02-28	2007-03-27	Herzanych, N.,Senisterra, G.,Liu, Y.,Crombet, L.,Loppnau, P.,Kozieradzki, I.,Vedadi, M.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Min, J.	Structure of SCMH1	To be Published	0	0	0	0
2P1I		Plasmodium yoelii Ribonucleotide Reductase Subunit R2 (PY03671)	2007-03-05	2007-03-27	Wernimont, A.K.,Dong, A.,Choe, J.,Gao, M.,Walker, J.,Lew, J.,Alam, Z.,Zhao, Y.,Nordlund, P.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Sundstrom, M.,Bochkarev, A.,Hui, R.,Artz, J.D.	Plasmodium yoelii Ribonucleotide Reductase Subunit R2 (PY03671)	To be Published	0	0	0	0
2P5S		RAB domain of human RASEF in complex with GDP	2007-03-16	2007-03-27	Zhu, H.,Wang, J.,Shen, Y.,Tempel, W.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Park, H.	RAB domain of human RASEF in complex with GDP	To be Published	0	0	0	0
2P4E	17435765	Crystal Structure of PCSK9	2007-03-12	2007-04-10	Cunningham, D.,Danley, D.E.,Geoghegan, K.F.,Griffor, M.C.,Hawkins, J.L.,Subashi, T.A.,Varghese, A.H.,Ammirati, M.J.,Culp, J.S.,Hoth, L.R.,Mansour, M.N.,McGrath, K.M.,Seddon, A.P.,Shenolikar, S.,Stutzman-Engwall, K.J.,Warren, L.C.,Xia, D.,Qiu, X.	Structural and biophysical studies of PCSK9 and its mutants linked to familial hypercholesterolemia.	Nat.Struct.Mol.Biol.	2007	14	413	419
2ONI		Catalytic Domain of the Human NEDD4-like E3 Ligase	2007-01-24	2007-04-17	Walker, J.R.,Avvakumov, G.V.,Xue, S.,Butler-Cole, C.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Dhe-Paganon, S.	NEDD4-like E3 Ubiquitin-protein Ligase	To be Published	0	0	0	0
2PD0		Protein cgd2_2020 from Cryptosporidium parvum	2007-03-30	2007-04-17	Cymborowski, M.,Chruszcz, M.,Hills, T.,Lew, J.,Melone, M.,Zhao, Y.,Artz, J.,Wernimont, A.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Bochkarev, A.,Arrowsmith, C.,Hui, R.,Minor, W.	Protein cgd2_2020 from Cryptosporidium parvum	To be Published	0	0	0	0
2P54	17243659	a crystal structure of PPAR alpha bound with SRC1 peptide and GW735	2007-03-14	2007-04-24	Sierra, M.L.,Beneton, V.,Boullay, A.B.,Boyer, T.,Brewster, A.,Donche, F.,Forest, M.C.,Fouchet, M.H.,Gellibert, F.J.,Grillot, D.A.,Lambert, M.H.,Laroze, A.,Grumelec, C.L.,Linget, J.M.,Montana, V.G.,Nguyen, V.L.,Nicodeme, E.,Patel, V.,Penfornis, A.,Pineau, O.,Pohin, D.,Potvain, F.,Paulain, G.,Ruault, C.B.,Saunders, M.,Toum, J.,Xu, H.E.,Xu, R.X.,Pianetti, P.M.	Substituted 2-[(4-Aminomethyl)phenoxy]-2-methylpropionic Acid PPAR Agonists. 1.Discovery of a Novel Series of Potent HDLc Raising Agents.	J.Med.Chem.	2007	50	685	695
2OQV	17367123	Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine	2007-02-01	2007-04-24	Pei, Z.,Li, X.,Geldern, T.W.,Longenecker, K.,Pireh, D.,Stewart, K.D.,Backes, B.J.,Lai, C.,Lubben, T.H.,Ballaron, S.J.,Beno, D.W.,Kempf-Grote, A.J.,Sham, H.L.,Trevillyan, J.M.	Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines as Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors.	J.Med.Chem.	2007	50	1983	1987
2OU7	17461553	Structure of the Catalytic Domain of Human Polo-like Kinase 1	2007-02-09	2007-04-24	Kothe, M.,Kohls, D.,Low, S.,Coli, R.,Cheng, A.C.,Jacques, S.L.,Johnson, T.L.,Lewis, C.,Loh, C.,Nonomiya, J.,Sheils, A.L.,Verdries, K.A.,Wynn, T.A.,Kuhn, C.,Ding, Y.H.	Structure of the catalytic domain of human polo-like kinase 1.	Biochemistry	2007	46	5960	5971
2GKO	18655058	S41 Psychrophilic Protease	2006-04-03	2007-05-01	Almog, O.,Gonzalez, A.,Godin, N.,de Leeuw, M.,Mekel, M.J.,Klein, D.,Braun, S.,Shoham, G.,Walter, R.L.	The crystal structures of the psychrophilic subtilisin S41 and the mesophilic subtilisin Sph reveal the same calcium-loaded state.	Proteins	2009	74	489	496
2P0J	17437717	Structure of restriction endonuclease BstYI bound to non-cognate DNA	2007-02-28	2007-05-01	Townson, S.A.,Samuelson, J.C.,Bao, Y.,Xu, S.Y.,Aggarwal, A.K.	BstYI Bound to Noncognate DNA Reveals a ""Hemispecific"" Complex: Implications for DNA Scanning.	Structure	2007	15	449	459
2UVR	17468100	Crystal structures of mutant Dpo4 DNA polymerases with 8-oxoG containing DNA template-primer constructs	2007-03-13	2007-05-08	Eoff, R.L.,Irimia, A.,Angel, K.C.,Egli, M.,Guengerich, F.P.	Hydrogen Bonding of 7,8-Dihydro-8-Oxodeoxyguanosine with a Charged Residue in the Little Finger Domain Determines Miscoding Events in Sulfolobus Solfataricus DNA Polymerase Dpo4.	J.Biol.Chem.	2007	282	19831	0
2OPH	17350841	Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor	2007-01-29	2007-05-08	Duffy, J.L.,Kirk, B.A.,Wang, L.,Eiermann, G.J.,He, H.,Leiting, B.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Thornberry, N.A.,Weber, A.E.	4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV.	Bioorg.Med.Chem.Lett.	2007	17	2879	2885
2PQ8		MYST histone acetyltransferase 1	2007-05-01	2007-05-15	Wu, H.,Tempel, W.,Dombrovski, L.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	MYST histone acetyltransferase 1.	To be Published	0	0	0	0
2P8S	17433672	Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor	2007-03-23	2007-05-22	Biftu, T.,Scapin, G.,Singh, S.,Feng, D.,Becker, J.W.,Eiermann, G.,He, H.,Lyons, K.,Patel, S.,Petrov, A.,Sinha-Roy, R.,Zhang, B.,Wu, J.,Zhang, X.,Doss, G.A.,Thornberry, N.A.,Weber, A.E.	Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin	Bioorg.Med.Chem.Lett.	2007	17	3384	3387
2PSW		Human MAK3 homolog in complex with CoA	2007-05-07	2007-06-05	Schuetz, A.,Walker, J.R.,Antoshenko, T.,Wu, H.,Bernstein, G.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	Structure of Human MAK3 homolog.	To be Published	0	0	0	0
2UZT	17523610	PKA structures of AKT, indazole-pyridine inhibitors	2007-05-01	2007-06-05	Zhu, G.D.,Gandhi, V.B.,Gong, J.,Thomas, S.,Woods, K.W.,Song, X.,Li, T.,Diebold, R.B.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Bouska, J.,Olson, A.,Marsh, K.C.,Stoll, V.S.,Mamo, M.,Polakowski, J.,Campbell, T.J.,Martin, R.L.,Gintant, G.A.,Penning, T.D.,Li, Q.,Rosenberg, S.H.,Giranda, V.L.	Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.	J.Med.Chem.	2007	50	2990	0
2UZU	17523610	PKA structures of indazole-pyridine series of AKT inhibitors	2007-05-01	2007-06-05	Zhu, G.D.,Gandhi, V.B.,Gong, J.,Thomas, S.,Woods, K.W.,Song, X.,Li, T.,Diebold, R.B.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Bouska, J.,Olson, A.,Marsh, K.C.,Stoll, V.S.,Mamo, M.,Polakowski, J.,Campbell, T.J.,Martin, R.L.,Gintant, G.A.,Penning, T.D.,Li, Q.,Rosenberg, S.H.,Giranda, V.L.	Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.	J.Med.Chem.	2007	50	2990	0
2UZV	17523610	PKA structures of indazole-pyridine series of AKT inhibitors	2007-05-01	2007-06-05	Zhu, G.D.,Gandhi, V.B.,Gong, J.,Thomas, S.,Woods, K.W.,Song, X.,Li, T.,Diebold, R.B.,Luo, Y.,Liu, X.,Guan, R.,Klinghofer, V.,Johnson, E.F.,Bouska, J.,Olson, A.,Marsh, K.C.,Stoll, V.S.,Mamo, M.,Polakowski, J.,Campbell, T.J.,Martin, R.L.,Gintant, G.A.,Penning, T.D.,Li, Q.,Rosenberg, S.H.,Giranda, V.L.	Syntheses of Potent, Selective, and Orally Bioavailable Indazole-Pyridine Series of Protein Kinase B/Akt Inhibitors with Reduced Hypotension.	J.Med.Chem.	2007	50	2990	0
2Q3F		X-ray crystal structure of putative human Ras-related GTP binding D in complex with GMPPNP	2007-05-30	2007-06-12	Mulichak, A.M.,Rabeh, W.M.,Tempel, W.,Nedyalkova, L.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Sundstrom, M.,Weigelt, J.,Keefe, L.J.,Bochkarev, A.,Park, H.	Crystal structure of human Ras-related GTP-binding D.	To be published	0	0	0	0
2P3G	17480064	Crystal structure of a pyrrolopyridine inhibitor bound to MAPKAP Kinase-2	2007-03-08	2007-06-12	Anderson, D.R.,Meyers, M.J.,Vernier, W.F.,Mahoney, M.W.,Kurumbail, R.G.,Caspers, N.,Poda, G.I.,Schindler, J.F.,Reitz, D.B.,Mourey, R.J.	Pyrrolopyridine Inhibitors of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK-2).	J.Med.Chem.	2007	50	2647	2654
2Q5R		Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase	2007-06-01	2007-06-12	McGrath, T.E.,Soloveychik, M.,Romanov, V.,Thambipillai, D.,Dharamsi, A.,Virag, C.,Domagala, M.,Pai, E.F.,Edwards, A.M.,Battaile, K.,Chirgadze, N.Y.	Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase	TO BE PUBLISHED	0	0	0	0
2OAZ	17636946	Human Methionine Aminopeptidase-2 Complexed with SB-587094	2006-12-18	2007-06-19	Marino, J.P.,Fisher, P.W.,Hofmann, G.A.,Kirkpatrick, R.B.,Janson, C.A.,Johnson, R.K.,Ma, C.,Mattern, M.,Meek, T.D.,Ryan, M.D.,Schulz, C.,Smith, W.W.,Tew, D.G.,Tomazek, T.A.,Veber, D.F.,Xiong, W.C.,Yamamoto, Y.,Yamashita, K.,Yang, G.,Thompson, S.K.	Highly potent inhibitors of methionine aminopeptidase-2 based on a 1,2,4-triazole pharmacophore.	J.Med.Chem.	2007	50	3777	3785
2HXQ	16990002	crystal structure of Chek1 in complex with inhibitor 2	2006-08-03	2007-06-19	Huang, S.,Garbaccio, R.M.,Fraley, M.E.,Steen, J.,Kreatsoulas, C.,Hartman, G.,Stirdivant, S.,Drakas, B.,Rickert, K.,Walsh, E.,Hamilton, K.,Buser, C.A.,Hardwick, J.,Mao, X.,Abrams, M.,Beck, S.,Tao, W.,Lobell, R.,Sepp-Lorenzino, L.,Yan, Y.,Ikuta, M.,Murphy, J.Z.,Sardana, V.,Munshi, S.,Kuo, L.,Reilly, M.,Mahan, E.	Development of 6-substituted indolylquinolinones as potent Chek1 kinase inhibitors.	Bioorg.Med.Chem.Lett.	2006	16	5907	5912
2P83	17434734	Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1	2007-03-21	2007-06-19	Kortum, S.W.,Benson, T.E.,Bienkowski, M.J.,Emmons, T.L.,Prince, D.B.,Paddock, D.J.,Tomasselli, A.G.,Moon, J.B.,Laborde, A.,Tenbrink, R.E.	Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.	Bioorg.Med.Chem.Lett.	2007	17	3378	3383
2PMS	17543335	Crystal structure of the complex of human lactoferrin N-lobe and lactoferrin-binding domain of pneumococcal surface protein A	2007-04-23	2007-06-19	Senkovich, O.,Cook, W.J.,Mirza, S.,Hollingshead, S.K.,Protasevich, I.I.,Briles, D.E.,Chattopadhyay, D.	Structure of a Complex of Human Lactoferrin N-lobe with Pneumococcal Surface Protein A Provides Insight into Microbial Defense Mechanism.	J.Mol.Biol.	2007	370	701	713
2PO6	17581592	Crystal structure of CD1d-lipid-antigen complexed with Beta-2-Microglobulin, NKT15 Alpha-Chain and NKT15 Beta-Chain	2007-04-25	2007-07-03	Borg, N.A.,Wun, K.S.,Kjer-Nielsen, L.,Wilce, M.C.,Pellicci, D.G.,Koh, R.,Besra, G.S.,Bharadwaj, M.,Godfrey, D.I.,McCluskey, J.,Rossjohn, J.	CD1d-lipid-antigen recognition by the semi-invariant NKT T-cell receptor.	Nature	2007	448	44	49
2JIX	17620453	Crystal structure of ABT-007 FAB fragment with the soluble domain of EPO receptor	2007-07-02	2007-07-10	Liu, Z.,Stoll, V.S.,Devries, P.,Jakob, C.G.,Xie, N.,Simmer, R.L.,Lacy, S.E.,Egan, D.A.,Harlan, J.E.,Lesniewski, R.R.,Reilly, E.B.	A Potent Erythropoietin-Mimicking Human Antibody Interacts Through a Novel Binding Site.	Blood	2007	110	2408	0
2Q1L	17574412	Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors	2007-05-24	2007-07-17	Pfefferkorn, J.A.,Song, Y.,Sun, K.L.,Miller, S.R.,Trivedi, B.K.,Choi, C.,Sorenson, R.J.,Bratton, L.D.,Unangst, P.C.,Larsen, S.D.,Poel, T.J.,Cheng, X.M.,Lee, C.,Erasga, N.,Auerbach, B.,Askew, V.,Dillon, L.,Hanselman, J.C.,Lin, Z.,Lu, G.,Robertson, A.,Olsen, K.,Mertz, T.,Sekerke, C.,Pavlovsky, A.,Harris, M.S.,Bainbridge, G.,Caspers, N.,Chen, H.,Eberstadt, M.	Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors.	Bioorg.Med.Chem.Lett.	2007	17	4538	4544
2Q6C	17574411	Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors	2007-06-04	2007-07-17	Pfefferkorn, J.A.,Choi, C.,Song, Y.,Trivedi, B.K.,Larsen, S.D.,Askew, V.,Dillon, L.,Hanselman, J.C.,Lin, Z.,Lu, G.,Robertson, A.,Sekerke, C.,Auerbach, B.,Pavlovsky, A.,Harris, M.S.,Bainbridge, G.,Caspers, N.	Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.	Bioorg.Med.Chem.Lett.	2007	17	4531	4537
2UZS	17611497	A transforming mutation in the pleckstrin homology domain of AKT1 in cancer (AKT1-PH_E17K)	2007-05-01	2007-07-17	Carpten, J.D.,Faber, A.L.,Horn, C.,Donoho, G.P.,Briggs, S.L.,Robbins, C.M.,Hostetter, G.,Boguslawski, S.,Moses, T.Y.,Savage, S.,Uhlik, M.,Lin, A.,Du, J.,Qian, Y.W.,Zeckner, D.J.,Tucker-Kellogg, G.,Touchman, J.,Patel, K.,Mousses, S.,Bittner, M.,Schevitz, R.,Lai, M.H.,Blanchard, K.L.,Thomas, J.E.	A transforming mutation in the pleckstrin homology domain of AKT1 in cancer.	Nature	2007	448	439	444
2UZR	17611497	A transforming mutation in the pleckstrin homology domain of AKT1 in cancer (AKT1-PH_E17K)	2007-05-01	2007-07-17	Carpten, J.D.,Faber, A.L.,Horn, C.,Donoho, G.P.,Briggs, S.L.,Robbins, C.M.,Hostetter, G.,Boguslawski, S.,Moses, T.Y.,Savage, S.,Uhlik, M.,Lin, A.,Du, J.,Qian, Y.W.,Zeckner, D.J.,Tucker-Kellogg, G.,Touchman, J.,Patel, K.,Mousses, S.,Bittner, M.,Schevitz, R.,Lai, M.H.,Blanchard, K.L.,Thomas, J.E.	A transforming mutation in the pleckstrin homology domain of AKT1 in cancer.	Nature	2007	448	439	444
2OZR	17623656	MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid	2007-02-27	2007-07-24	Johnson, A.R.,Pavlovsky, A.G.,Ortwine, D.F.,Prior, F.,Man, C.F.,Bornemeier, D.A.,Banotai, C.A.,Mueller, W.T.,McConnell, P.,Yan, C.,Baragi, V.,Lesch, C.,Roark, W.H.,Wilson, M.,Datta, K.,Guzman, R.,Han, H.K.,Dyer, R.D.	Discovery and characterization of a novel inhibitor of matrix metalloprotease-13 that reduces cartilage damage in vivo without joint fibroplasia side effects.	J.Biol.Chem.	2007	282	27781	27791
2OBO	17444623	Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776	2006-12-19	2007-07-31	Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers Jr., J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V.	Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.	J.Med.Chem.	2007	50	2310	2318
2OC0	17444623	Structure of NS3 complexed with a ketoamide inhibitor SCh491762	2006-12-20	2007-07-31	Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers Jr., J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V.	Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.	J.Med.Chem.	2007	50	2310	2318
2OC7	17444623	Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696	2006-12-20	2007-07-31	Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers Jr., J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V.	Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.	J.Med.Chem.	2007	50	2310	2318
2OC8	17444623	Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034	2006-12-20	2007-07-31	Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers, J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V.	Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.	J.Med.Chem.	2007	50	2310	2318
2OBQ	17444623	Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization	2006-12-19	2007-07-31	Prongay, A.J.,Guo, Z.,Yao, N.,Pichardo, J.,Fischmann, T.,Strickland, C.,Myers Jr., J.,Weber, P.C.,Beyer, B.M.,Ingram, R.,Hong, Z.,Prosise, W.W.,Ramanathan, L.,Taremi, S.S.,Yarosh-Tomaine, T.,Zhang, R.,Senior, M.,Yang, R.S.,Malcolm, B.,Arasappan, A.,Bennett, F.,Bogen, S.L.,Chen, K.,Jao, E.,Liu, Y.T.,Lovey, R.G.,Saksena, A.K.,Venkatraman, S.,Girijavallabhan, V.,Njoroge, F.G.,Madison, V.	Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.	J.Med.Chem.	2007	50	2310	2318
2QSY	17914902	Human nicotinamide riboside kinase 1 in complex with ADP	2007-07-31	2007-08-14	Tempel, W.,Rabeh, W.M.,Bogan, K.L.,Belenky, P.,Wojcik, M.,Seidle, H.F.,Nedyalkova, L.,Yang, T.,Sauve, A.A.,Park, H.W.,Brenner, C.	Nicotinamide Riboside Kinase Structures Reveal New Pathways to NAD(+).	Plos Biol.	2007	5	0	0
2Q1J	16529937	The discovery of glycine and related amino acid-based factor xa inhibitors	2007-05-24	2007-08-14	Kohrt, J.T.,Filipski, K.J.,Cody, W.L.,Bigge, C.F.,La, F.,Welch, K.,Dahring, T.,Bryant, J.W.,Leonard, D.,Bolton, G.,Narasimhan, L.,Zhang, E.,Peterson, J.T.,Haarer, S.,Sahasrabudhe, V.,Janiczek, N.,Desiraju, S.,Hena, M.,Fiakpui, C.,Saraswat, N.,Sharma, R.,Sun, S.,Maiti, S.N.,Leadley, R.,Edmunds, J.J.	The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors	BIOORG.MED.CHEM.	2006	14	4379	4392
2PR3	17581239	Factor XA inhibitor	2007-05-03	2007-08-14	Van Huis, C.A.,Bigge, C.F.,Casimiro-Garcia, A.,Cody, W.L.,Dudley, D.A.,Filipski, K.J.,Heemstra, R.J.,Kohrt, J.T.,Narasimhan, L.S.,Schaum, R.P.,Zhang, E.,Bryant, J.W.,Haarer, S.,Janiczek, N.,Leadley, R.J.,McClanahan, T.,Thomas Peterson, J.,Welch, K.M.,Edmunds, J.J.	Structure-based drug design of pyrrolidine-1, 2-dicarboxamides as a novel series of orally bioavailable factor Xa inhibitors	Chem.Biol.Drug Des.	2007	69	444	450
2QOF	18547520	Human EphA3 kinase and juxtamembrane region, Y596F mutant	2007-07-20	2007-08-21	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2QOD	18547520	Human EphA3 kinase and juxtamembrane region, Y602F mutant	2007-07-20	2007-08-21	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2QOI	18547520	Human EphA3 kinase and juxtamembrane region, Y596F:Y602F double mutant	2007-07-20	2007-08-21	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2PNR	17532006	Crystal Structure of the asymmetric Pdk3-l2 Complex	2007-04-25	2007-08-21	Devedjiev, Y.,Steussy, C.N.,Vassylyev, D.G.	Crystal Structure of an Asymmetric complex of Pyruvate Dehydrogenase  Kinase 3 with Lipoyl domain 2 and its Biological Implications	J.Mol.Biol.	2007	370	407	416
2Q7M	17600184	Crystal structure of human FLAP with MK-591	2007-06-07	2007-08-21	Ferguson, A.D.,McKeever, B.M.,Xu, S.,Wisniewski, D.,Miller, D.K.,Yamin, T.T.,Spencer, R.H.,Chu, L.,Ujjainwalla, F.,Cunningham, B.R.,Evans, J.F.,Becker, J.W.	Crystal structure of inhibitor-bound human 5-lipoxygenase-activating protein.	Science	2007	317	510	512
2QW4		Human NR4A1 ligand-binding domain	2007-08-09	2007-08-21	Min, J.R.,Schuetz, A.,Loppnau, P.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.H.,Edwards, A.M.,Bochkarev, A.,Plotnikov, A.N.	Crystal Structure of Human Nr4A1 Ligand-Binding Domain	To be Published	0	0	0	0
2QD9	17664068	P38 Alpha Map Kinase inhibitor based on heterobicyclic scaffolds	2007-06-20	2007-08-21	Murali Dhar, T.G.,Wrobleski, S.T.,Lin, S.,Furch, J.A.,Nirschl, D.S.,Fan, Y.,Todderud, G.,Pitt, S.,Doweyko, A.M.,Sack, J.S.,Mathur, A.,McKinnon, M.,Barrish, J.C.,Dodd, J.H.,Schieven, G.L.,Leftheris, K.	Synthesis and SAR of p38alpha MAP kinase inhibitors based on heterobicyclic scaffolds.	Bioorg.Med.Chem.Lett.	2007	17	5019	5024
2QOL	18547520	Human EphA3 kinase and juxtamembrane region, Y596:Y602:S768G triple mutant	2007-07-20	2007-08-28	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2QON	18547520	Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:Y742A triple mutant	2007-07-20	2007-08-28	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2QOK	18547520	Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:S768A triple mutant	2007-07-20	2007-08-28	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2QOO	18547520	Human EphA3 kinase and juxtamembrane region, Y596F:Y602F:Y742F triple mutant	2007-07-20	2007-08-28	Davis, T.L.,Walker, J.R.,Loppnau, P.,Butler-Cole, C.,Allali-Hassani, A.,Dhe-Paganon, S.	Autoregulation by the Juxtamembrane Region of the Human Ephrin Receptor Tyrosine Kinase A3 (EphA3).	Structure	2008	16	873	884
2QM7	17728257	MeaB, A Bacterial Homolog of MMAA, Bound to GDP	2007-07-14	2007-08-28	Hubbard, P.A.,Padovani, D.,Labunska, T.,Mahlstedt, S.A.,Banerjee, R.,Drennan, C.L.	Crystal structure and mutagenesis of the metallochaperone MeaB: insight into the causes of methylmalonic aciduria.	J.Biol.Chem.	2007	282	31308	31316
2QP2	17717151	Structure of a MACPF/perforin-like protein	2007-07-22	2007-09-04	Rosado, C.J.,Buckle, A.M.,Law, R.H.,Butcher, R.E.,Kan, W.T.,Bird, C.H.,Ung, K.,Browne, K.A.,Baran, K.,Bashtannyk-Puhalovich, T.A.,Faux, N.G.,Wong, W.,Porter, C.J.,Pike, R.N.,Ellisdon, A.M.,Pearce, M.C.,Bottomley, S.P.,Emsley, J.,Smith, A.I.,Rossjohn, J.,Hartland, E.L.,Voskoboinik, I.,Trapani, J.A.,Bird, P.I.,Dunstone, M.A.,Whisstock, J.C.	A common fold mediates vertebrate defense and bacterial attack	Science	2007	317	1548	1551
2QE4	17662603	Estrogen receptor alpha ligand-binding domain in complex with a benzopyran agonist	2007-06-22	2007-09-04	Norman, B.H.,Richardson, T.I.,Dodge, J.A.,Pfeifer, L.A.,Durst, G.L.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Dinn, S.R.,Liu, S.,Reilly, J.E.,Ryter, K.T.	Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: Functionalization of the benzopyran A-ring.	Bioorg.Med.Chem.Lett.	2007	17	5082	5085
2QG5		Cryptosporidium parvum calcium dependent protein kinase cgd7_1840	2007-06-28	2007-09-04	Lunin, V.V.,Wernimont, A.K.,Lew, J.,Wasney, G.,Kozieradzki, I.,Vedadi, M.,Bochkarev, A.,Arrowsmith, C.H.,Sundstrom, M.,Weigelt, J.,Edwards, A.E.,Hui, R.,Artz, J.,Amani, M.	Cryptosporidium parvum calcium dependent protein kinase cgd7_1840	To be Published	0	0	0	0
2UUK	17642517	Thrombin-hirugen-gw420128 ternary complex at 1.39A resolution	2007-03-03	2007-09-04	Ahmed, H.U.,Blakeley, M.P.,Cianci, M.,Cruickshank, D.W.J.,Hubbard, J.A.,Helliwell, J.R.	The Determination of Protonation States in Proteins.	Acta Crystallogr.,Sect.D	2007	63	906	0
2NOG	17377988	SANT Domain Structure of Xenopus Remodeling Factor ISWI	2006-10-25	2007-09-11	Horton, J.R.,Elgar, S.J.,Khan, S.I.,Zhang, X.,Wade, P.A.,Cheng, X.	Structure of the SANT domain from the Xenopus chromatin remodeling factor ISWI	Proteins	2007	67	1198	1202
2IHY		Structure of the Staphylococcus aureus putative ATPase subunit of an ATP-binding cassette (ABC) transporter	2006-09-27	2007-09-18	McGrath, T.E.,Yu, C.S.,Romanov, V.,Edwards, A.M.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of the Staphylococcus aureus putative ATPase subunit of an ATP-binding cassette (ABC) transporter	To be Published	0	0	0	0
2IN6	17869387	Wee1 kinase complex with inhibitor PD311839	2006-10-05	2007-09-18	Smaill, J.B.,Baker, E.N.,Booth, R.J.,Bridges, A.J.,Dickson, J.M.,Dobrusin, E.M.,Ivanovic, I.,Kraker, A.J.,Lee, H.H.,Lunney, E.A.,Ortwine, D.F.,Palmer, B.D.,Quin, J.,Squire, C.J.,Thompson, A.M.,Denny, W.A.	Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.	Eur.J.Med.Chem.	2008	43	1276	1296
2IO6	17869387	Wee1 kinase complexed with inhibitor PD330961	2006-10-10	2007-09-18	Smaill, J.B.,Baker, E.N.,Booth, R.J.,Bridges, A.J.,Dickson, J.M.,Dobrusin, E.M.,Ivanovic, I.,Kraker, A.J.,Lee, H.H.,Lunney, E.A.,Ortwine, D.F.,Palmer, B.D.,Quin, J.,Squire, C.J.,Thompson, A.M.,Denny, W.A.	Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.	Eur.J.Med.Chem.	2008	43	1276	1296
2OH4	17676829	Crystal structure of Vegfr2 with a benzimidazole-urea inhibitor	2007-01-09	2007-09-18	Hasegawa, M.,Nishigaki, N.,Washio, Y.,Kano, K.,Harris, P.A.,Sato, H.,Mori, I.,West, R.I.,Shibahara, M.,Toyoda, H.,Wang, L.,Nolte, R.T.,Veal, J.M.,Cheung, M.	Discovery of Novel Benzimidazoles as Potent Inhibitors of TIE-2 and VEGFR-2 Tyrosine Kinase Receptors.	J.Med.Chem.	2007	50	4453	4470
2P55	17880056	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP	2007-03-14	2007-10-02	Spicer, J.A.,Rewcastle, G.W.,Kaufman, M.D.,Black, S.L.,Plummer, M.S.,Denny, W.A.,Quin, J.,Shahripour, A.B.,Barrett, S.D.,Whitehead, C.E.,Milbank, J.B.,Ohren, J.F.,Gowan, R.C.,Omer, C.,Camp, H.S.,Esmaeil, N.,Moore, K.,Sebolt-Leopold, J.S.,Pryzbranowski, S.,Merriman, R.L.,Ortwine, D.F.,Warmus, J.S.,Flamme, C.M.,Pavlovsky, A.G.,Tecle, H.	4-anilino-5-carboxamido-2-pyridone derivatives as noncompetitive inhibitors of mitogen-activated protein kinase kinase.	J.Med.Chem.	2007	50	5090	5102
2IOG	17289385	Human estrogen receptor alpha ligand-binding domain in complex with compound 11F	2006-10-10	2007-10-09	Dykstra, K.D.,Guo, L.,Birzin, E.T.,Chan, W.,Yang, Y.T.,Hayes, E.C.,DaSilva, C.A.,Pai, L.-Y.,Mosley, R.T.,Kraker, B.,Fitzgerald, P.M.D.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.	Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha	Bioorg.Med.Chem.Lett.	2007	17	2322	2328
2Z5D	22496338	Human ubiquitin-conjugating enzyme E2 H	2007-07-06	2007-10-09	Sheng, Y.,Hong, J.H.,Doherty, R.,Srikumar, T.,Shloush, J.,Avvakumov, G.V.,Walker, J.R.,Xue, S.,Neculai, D.,Wan, J.W.,Kim, S.K.,Arrowsmith, C.H.,Raught, B.,Dhe-Paganon, S.	A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen.	MOL.CELL PROTEOMICS	2012	11	329	341
2RFI	20084102	Crystal structure of catalytic domain of human euchromatic histone methyltransferase 1 in complex with SAH and dimethylated H3K9 peptide	2007-09-30	2007-10-23	Wu, H.,Min, J.,Lunin, V.V.,Antoshenko, T.,Dombrovski, L.,Zeng, H.,Allali-Hassani, A.,Campagna-Slater, V.,Vedadi, M.,Arrowsmith, C.H.,Plotnikov, A.N.,Schapira, M.	Structural biology of human H3K9 methyltransferases	Plos One	2010	5	0	0
2PI0	17560375	Crystal Structure of IRF-3 bound to the PRDIII-I regulatory element of the human interferon-B enhancer	2007-04-12	2007-10-30	Escalante, C.R.,Nistal-Villan, E.,Shen, L.,Garcia-Sastre, A.,Aggarwal, A.K.	Structure of IRF-3 bound to the PRDIII-I regulatory element of the human interferon-beta enhancer.	Mol.Cell	2007	26	703	716
2RDL	17981788	Hamster Chymase 2	2007-09-24	2007-10-30	Kervinen, J.,Abad, M.,Crysler, C.,Kolpak, M.,Mahan, A.D.,Masucci, J.A.,Bayoumy, S.,Cummings, M.D.,Yao, X.,Olson, M.,de Garavilla, L.,Kuo, L.,Deckman, I.,Spurlino, J.	Structural basis for elastolytic substrate specificity in rodent alpha-chymases.	J.Biol.Chem.	2008	283	427	436
2RHS	18086534	PheRS from Staphylococcus haemolyticus- rational protein engineering and inhibitor studies	2007-10-09	2007-11-06	Evdokimov, A.G.,Mekel, M.,Hutchings, K.,Narasimhan, L.,Holler, T.,McGrath, T.,Beattie, B.,Fauman, E.,Yan, C.,Heaslet, H.,Walter, R.,Finzel, B.,Ohren, J.,McConnell, P.,Braden, T.,Sun, F.,Spessard, C.,Banotai, C.,Al-Kassim, L.,Ma, W.,Wengender, P.,Kole, D.,Garceau, N.,Toogood, P.,Liu, J.	Rational protein engineering in action: the first crystal structure of a phenylalanine tRNA synthetase from Staphylococcus haemolyticus.	J.Struct.Biol.	2008	162	152	169
2QTB	17851076	Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor	2007-08-01	2007-11-06	Kaelin, D.E.,Smenton, A.L.,Eiermann, G.J.,He, H.,Leiting, B.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Thornberry, N.A.,Weber, A.E.,Duffy, J.L.	4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV.	Bioorg.Med.Chem.Lett.	2007	17	5806	5811
2RHQ	18086534	PheRS from Staphylococcus haemolyticus- rational protein engineering and inhibitor studies	2007-10-09	2007-11-06	Evdokimov, A.G.,Mekel, M.,Hutchings, K.,Narasimhan, L.,Holler, T.,McGrath, T.,Beattie, B.,Fauman, E.,Yan, C.,Heaslet, H.,Walter, R.,Finzel, B.,Ohren, J.,McConnell, P.,Braden, T.,Sun, F.,Spessard, C.,Banotai, C.,Al-Kassim, L.,Ma, W.,Wengender, P.,Kole, D.,Garceau, N.,Toogood, P.,Liu, J.	Rational protein engineering in action: the first crystal structure of a phenylalanine tRNA synthetase from Staphylococcus haemolyticus.	J.Struct.Biol.	2008	162	152	169
2QT9	17851076	Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor	2007-08-01	2007-11-06	Kaelin, D.E.,Smenton, A.L.,Eiermann, G.J.,He, H.,Leiting, B.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Thornberry, N.A.,Weber, A.E.,Duffy, J.L.	4-Arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV.	Bioorg.Med.Chem.Lett.	2007	17	5806	5811
2VAE	17962222	Fast maturing red fluorescent protein, DsRed.T4	2007-08-31	2007-11-06	Strongin, D.E.,Bevis, B.,Khuong, N.,Downing, M.E.,Strack, R.L.,Sundaram, K.,Glick, B.S.,Keenan, R.J.	Structural Rearrangements Near the Chromophore Influence the Maturation Speed and Brightness of Dsred Variants.	Protein Eng.Des.Sel.	2007	20	525	0
3B50	17947229	Structure of H. influenzae sialic acid binding protein bound to Neu5Ac.	2007-10-25	2007-11-13	Johnston, J.W.,Coussens, N.P.,Allen, S.,Houtman, J.C.,Turner, K.H.,Zaleski, A.,Ramaswamy, S.,Gibson, B.W.,Apicella, M.A.	Characterization of the N-Acetyl-5-neuraminic Acid-binding Site of the Extracytoplasmic Solute Receptor (SiaP) of Nontypeable Haemophilus influenzae Strain 2019	J.Biol.Chem.	2008	283	855	865
2PQA	17976647	Crystal Structure of Full-length Human RPA 14/32 Heterodimer	2007-05-01	2007-11-13	Deng, X.,Habel, J.E.,Kabaleeswaran, V.,Snell, E.H.,Wold, M.S.,Borgstahl, G.E.	Structure of the full-length human RPA14/32 complex gives insights into the mechanism of DNA binding and complex formation.	J.Mol.Biol.	2007	374	865	876
2HQW	18073110	Crystal Structure of Ca2+/Calmodulin bound to NMDA Receptor NR1C1 peptide	2006-07-19	2007-11-13	Ataman, Z.A.,Gakhar, L.,Sorensen, B.R.,Hell, J.W.,Shea, M.A.	The NMDA Receptor NR1 C1 Region Bound to Calmodulin: Structural Insights into Functional Differences between Homologous Domains.	Structure	2007	15	1603	1617
2QLU	17893364	Crystal structure of Activin receptor type II kinase domain from human	2007-07-13	2007-11-20	Han, S.,Loulakis, P.,Griffor, M.,Xie, Z.	Crystal structure of activin receptor type IIB kinase domain from human at 2.0 Angstrom resolution	Protein Sci.	2007	16	2272	2277
3BFX	16804942	Crystal structure of human sulfotransferase SULT1C1 in complex with PAP	2007-11-23	2007-12-04	Dombrovski, L.,Dong, A.,Bochkarev, A.,Plotnikov, A.N.	Crystal Structures of Human Sulfotransferases Sult1B1 and Sult1C1 Complexed with the Cofactor Product Adenosine-3'-5'-Diphosphate (Pap).	Proteins	2006	64	1091	1094
3B8Z	17991750	High Resolution Crystal Structure of the Catalytic Domain of ADAMTS-5 (Aggrecanase-2)	2007-11-02	2007-12-11	Shieh, H.S.,Mathis, K.J.,Williams, J.M.,Hills, R.L.,Wiese, J.F.,Benson, T.E.,Kiefer, J.R.,Marino, M.H.,Carroll, J.N.,Leone, J.W.,Malfait, A.M.,Arner, E.C.,Tortorella, M.D.,Tomasselli, A.	High resolution crystal structure of the catalytic domain of ADAMTS-5 (aggrecanase-2).	J.Biol.Chem.	2008	283	1501	1507
2OL7	17985889	The crystal structure of OspA mutant	2007-01-18	2007-12-11	Makabe, K.,Yan, S.,Tereshko, V.,Gawlak, G.,Koide, S.	beta-Strand Flipping and Slipping Triggered by Turn Replacement Reveal the Opportunistic Nature of beta-Strand Pairing	J.Am.Chem.Soc.	2007	129	14661	14669
2O8O		Crystal structure of Clostridium histolyticum colg collagenase collagen-binding domain 3B at 1.35 Angstrom resolution in presence of calcium	2006-12-12	2007-12-11	Philominathan, S.T.L.,Wilson, J.J.,Matsushita, O.,Sakon, J.	Induction of stable beta-sheet by Ca2+ in Clostridial collagen binding domain	To be Published	0	0	0	0
2OB9	23542344	Structure of bacteriophage HK97 tail assembly chaperone	2006-12-18	2007-12-18	Pell, L.G.,Cumby, N.,Clark, T.E.,Tuite, A.,Battaile, K.P.,Edwards, A.M.,Chirgadze, N.Y.,Davidson, A.R.,Maxwell, K.L.	A conserved spiral structure for highly diverged phage tail assembly chaperones.	J.Mol.Biol.	2013	425	2436	2449
2VB2	18157124	Crystal structure of Cu(I)CusF	2007-09-06	2007-12-18	Xue, Y.,Davis, A.V.,Balakrishnan, G.,Stasser, J.P.,Staehlin, B.M.,Focia, P.,Spiro, T.G.,Penner-Hahn, J.E.,O'Halloran, T.V.	Cu(I) Recognition Via Cation-Pi and Methionine Interactions in Cusf.	Nat.Chem.Biol.	2008	4	107	0
2VB3	18157124	Crystal structure of Ag(I)CusF	2007-09-06	2007-12-18	Xue, Y.,Davis, A.V.,Balakrishnan, G.,Stasser, J.P.,Staehlin, B.M.,Focia, P.,Spiro, T.G.,Penner-Hahn, J.E.,O'Halloran, T.V.	Cu(I) Recognition Via Cation-Pi and Methionine Interactions in Cusf.	Nat.Chem.Biol.	2008	4	107	0
2R5O	18032609	Crystal structure of the C-terminal domain of wzt	2007-09-04	2007-12-25	Cuthbertson, L.,Kimber, M.S.,Whitfield, C.	Substrate binding by a bacterial ABC transporter involved in polysaccharide export.	Proc.Natl.Acad.Sci.Usa	2007	104	19529	19534
2RF2	18083561	HIV reverse transcriptase in complex with inhibitor 7e (NNRTI)	2007-09-27	2008-01-01	Zhao, Z.,Wolkenberg, S.E.,Lu, M.,Munshi, V.,Moyer, G.,Feng, M.,Carella, A.V.,Ecto, L.T.,Gabryelski, L.J.,Lai, M.T.,Prasad, S.G.,Yan, Y.,McGaughey, G.B.,Miller, M.D.,Lindsley, C.W.,Hartman, G.D.,Vacca, J.P.,Williams, T.M.	Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs).	Bioorg.Med.Chem.Lett.	2008	18	554	559
2P4Y	17940191	Crystal structure of human PPAR-gamma-ligand binding domain complexed with an indole-based modulator	2007-03-13	2008-01-08	Einstein, M.,Akiyama, T.E.,Castriota, G.A.,Wang, C.F.,McKeever, B.,Mosley, R.T.,Becker, J.W.,Moller, D.E.,Meinke, P.T.,Wood, H.B.,Berger, J.P.	The differential interactions of peroxisome proliferator-activated receptor gamma ligands with Tyr473 is a physical basis for their unique biological activities.	Mol.Pharmacol.	2008	73	62	74
2RG5	18072718	Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B	2007-10-02	2008-01-15	Hynes, J.,Dyckman, A.J.,Lin, S.,Wrobleski, S.T.,Wu, H.,Gillooly, K.M.,Kanner, S.B.,Lonial, H.,Loo, D.,McIntyre, K.W.,Pitt, S.,Shen, D.R.,Shuster, D.J.,Yang, X.,Zhang, R.,Behnia, K.,Zhang, H.,Marathe, P.H.,Doweyko, A.M.,Tokarski, J.S.,Sack, J.S.,Pokross, M.,Kiefer, S.E.,Newitt, J.A.,Barrish, J.C.,Dodd, J.,Schieven, G.L.,Leftheris, K.	Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors	J.Med.Chem.	2008	51	4	16
2RG6	18072718	Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J	2007-10-02	2008-01-15	Hynes, J.,Dyckman, A.J.,Lin, S.,Wrobleski, S.T.,Wu, H.,Gillooly, K.M.,Kanner, S.B.,Lonial, H.,Loo, D.,McIntyre, K.W.,Pitt, S.,Shen, D.R.,Shuster, D.J.,Yang, X.,Zhang, R.,Behnia, K.,Zhang, H.,Marathe, P.H.,Doweyko, A.M.,Tokarski, J.S.,Sack, J.S.,Pokross, M.,Kiefer, S.E.,Newitt, J.A.,Barrish, J.C.,Dodd, J.,Schieven, G.L.,Leftheris, K.	Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors	J.Med.Chem.	2008	51	4	16
2V0H	18029420	Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)	2007-05-14	2008-01-15	Mochalkin, I.,Lightle, S.,Zhu, Y.,Ohren, J.F.,Spessard, C.,Chirgadze, N.Y.,Banotai, C.,Melnick, M.,Mcdowell, L.	Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).	Protein Sci.	2007	16	2657	0
2V0I	18029420	Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)	2007-05-14	2008-01-15	Mochalkin, I.,Lightle, S.,Zhu, Y.,Ohren, J.F.,Spessard, C.,Chirgadze, N.Y.,Banotai, C.,Melnick, M.,Mcdowell, L.	Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).	Protein Sci.	2007	16	2657	0
2V0J	18029420	Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)	2007-05-14	2008-01-15	Mochalkin, I.,Lightle, S.,Zhu, Y.,Ohren, J.F.,Spessard, C.,Chirgadze, N.Y.,Banotai, C.,Melnick, M.,Mcdowell, L.	Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).	Protein Sci.	2007	16	2657	0
2V0K	18029420	Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)	2007-05-14	2008-01-15	Mochalkin, I.,Lightle, S.,Zhu, Y.,Ohren, J.F.,Spessard, C.,Chirgadze, N.Y.,Banotai, C.,Melnick, M.,Mcdowell, L.	Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).	Protein Sci.	2007	16	2657	0
2V0L	18029420	Characterization of Substrate Binding and Catalysis of the Potential Antibacterial Target N-acetylglucosamine-1-phosphate Uridyltransferase (GlmU)	2007-05-14	2008-01-15	Mochalkin, I.,Lightle, S.,Zhu, Y.,Ohren, J.F.,Spessard, C.,Chirgadze, N.Y.,Banotai, C.,Melnick, M.,Mcdowell, L.	Characterization of Substrate Binding and Catalysis in the Potential Antibacterial Target N-Acetylglucosamine-1-Phosphate Uridyltransferase (Glmu).	Protein Sci.	2007	16	2657	0
2VD4	18218712	Structure of small-molecule inhibitor of Glmu from Haemophilus influenzae reveals an allosteric binding site	2007-09-28	2008-01-15	Mochalkin, I.,Lightle, S.,Narasimhan, L.,Bornemeier, D.,Melnick, M.,Vanderroest, S.,Mcdowell, L.	Structure of a Small-Molecule Inhibitor Complexed with Glmu from Haemophilus Influenzae Reveals an Allosteric Binding Site.	Protein Sci.	2008	17	577	0
2VES	18287278	Crystal Structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor	2007-10-26	2008-01-15	Mochalkin, I.,Knafels, J.D.,Lightle, S.	Crystal structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor.	Protein Sci.	2008	17	450	457
2RJT	18219113	Crystal Structure Analysis of a Surface Entropy Reduction Mutant of S. pneumoniae FabF	2007-10-15	2008-01-22	Parthasarathy, G.,Cummings, R.,Becker, J.W.,Soisson, S.M.	Surface-entropy reduction approaches to manipulate crystal forms of beta-ketoacyl acyl carrier protein synthase II from Streptococcus pneumoniae.	Acta Crystallogr.,Sect.D	2008	64	141	148
2R3R	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
2R3O	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
2R3P	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
2R3Q	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
2R3G	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
2R3I	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
2R3M	17937404	Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor	2007-08-29	2008-01-22	Fischmann, T.O.,Hruza, A.,Duca, J.S.,Ramanathan, L.,Mayhood, T.,Windsor, W.T.,Le, H.V.,Guzi, T.J.,Dwyer, M.P.,Paruch, K.,Doll, R.J.,Lees, E.,Parry, D.,Seghezzi, W.,Madison, V.	Structure-guided discovery of cyclin-dependent kinase inhibitors.	Biopolymers	2008	89	372	379
3BPR	19028587	Crystal structure of catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor C52	2007-12-19	2008-01-29	Huang, X.,Finerty, P.,Walker, J.R.,Butler-Cole, C.,Vedadi, M.,Schapira, M.,Parker, S.A.,Turk, B.E.,Thompson, D.A.,Dhe-Paganon, S.	Structural insights into the inhibited states of the Mer receptor tyrosine kinase.	J.Struct.Biol.	2009	165	88	96
2E9U		Structure of h-CHK1 complexed with A780125	2007-01-27	2008-01-29	Tong, Y.,Claiborne, A.,Stewart, K.D.,Park, C.,Kovar, P.,Chen, Z.,Credo, R.B.,Gwaltney, S.L.,Zhang, H.,Rosenberg, S.H.,Sham, H.L.,Sowin, T.J.,Lin, N.H.	Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors	To be Published	0	0	0	0
2E9V		Structure of h-CHK1 complexed with A859017	2007-01-27	2008-01-29	Tong, Y.,Claiborne, A.,Stewart, K.D.,Park, C.,Kovar, P.,Chen, Z.,Credo, R.B.,Gwaltney, S.L.,Zhang, H.,Rosenberg, S.H.,Sham, H.L.,Sowin, T.J.,Lin, N.H.	Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic Chk1 Inhibitors	To be Published	0	0	0	0
2RKU	18005335	Structure of PLK1 in complex with BI2536	2007-10-17	2008-02-05	Kothe, M.,Kohls, D.,Low, S.,Coli, R.,Rennie, G.R.,Feru, F.,Kuhn, C.,Ding, Y.-H.	Selectivity-determining residues in Plk1.	Chem.Biol.Drug Des.	2007	70	540	546
2EA4	17350258	h-MetAP2 complexed with A797859	2007-01-30	2008-02-05	Wang, G.T.,Mantei, R.A.,Kawai, M.,Tedrow, J.S.,Barnes, D.M.,Wang, J.,Zhang, Q.,Lou, P.,Garcia, L.A.,Bouska, J.,Yates, M.,Park, C.,Judge, R.A.,Lesniewski, R.,Sheppard, G.S.,Bell, R.L.	Lead optimization of methionine aminopeptidase-2 (MetAP2) inhibitors containing sulfonamides of 5,6-disubstituted anthranilic acids	Bioorg.Med.Chem.Lett.	2007	17	2817	2822
3C6G	18511070	Crystal structure of CYP2R1 in complex with vitamin D3	2008-02-04	2008-02-19	Strushkevich, N.,Usanov, S.A.,Plotnikov, A.N.,Jones, G.,Park, H.W.	Structural analysis of CYP2R1 in complex with vitamin D3.	J.Mol.Biol.	2008	380	95	106
3C0Y	18285338	Crystal structure of catalytic domain of human histone deacetylase HDAC7	2008-01-21	2008-02-19	Schuetz, A.,Min, J.,Allali-Hassani, A.,Schapira, M.,Shuen, M.,Loppnau, P.,Mazitschek, R.,Kwiatkowski, N.P.,Lewis, T.A.,Maglathin, R.L.,McLean, T.H.,Bochkarev, A.,Plotnikov, A.N.,Vedadi, M.,Arrowsmith, C.H.	Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity.	J.Biol.Chem.	2008	283	11355	11363
2ZA5	18272363	Crystal Structure of human tryptase with potent non-peptide inhibitor	2007-10-02	2008-02-26	Costanzo, M.J.,Yabut, S.C.,Zhang, H.-C.,White, K.B.,de Garavilla, L.,Wang, Y.,Minor, L.K.,Tounge, B.A.,Barnakov, A.N.,Lewandowski, F.,Milligan, C.,Spurlino, J.C.,Abraham, W.M.,Boswell-Smith, V.,Page, C.P.,Maryanoff, B.E.	Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives	Bioorg.Med.Chem.Lett.	2008	18	2114	2121
2ZEW	18025086	Family 16 Cabohydrate Binding Domain Module 1	2007-12-18	2008-03-04	Bae, B.,Ohene-Adjei, S.,Kocherginskaya, S.,Mackie, R.I.,Spies, M.A.,Cann, I.K.,Nair, S.K.	Molecular Basis for the Selectivity and Specificity of Ligand Recognition by the Family 16 Carbohydrate-binding Modules from Thermoanaerobacterium polysaccharolyticum ManA	J.Biol.Chem.	2008	283	12415	12425
2ZEY	18025086	Family 16 carbohydrate binding module	2007-12-18	2008-03-04	Bae, B.,Ohene-Adjei, S.,Kocherginskaya, S.,Mackie, R.I.,Spies, M.A.,Cann, I.K.,Nair, S.K.	Molecular Basis for the Selectivity and Specificity of Ligand Recognition by the Family 16 Carbohydrate-binding Modules from Thermoanaerobacterium polysaccharolyticum ManA	J.Biol.Chem.	2008	283	12415	12425
2OY5	25645104	The crystal structure of OspA mutant	2007-02-21	2008-03-04	Biancalana, M.,Makabe, K.,Yan, S.,Koide, S.	Aromatic cluster mutations produce focal modulations of beta-sheet structure.	Protein Sci.	2015	24	841	849
2QMD	18023580	Structure of BACE Bound to SCH722924	2007-07-16	2008-03-11	Iserloh, U.,Wu, Y.,Cumming, J.N.,Pan, J.,Wang, L.Y.,Stamford, A.W.,Kennedy, M.E.,Kuvelkar, R.,Chen, X.,Parker, E.M.,Strickland, C.,Voigt, J.	Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.	Bioorg.Med.Chem.Lett.	2008	18	414	417
2QMF	18023580	Structure of BACE Bound to SCH735310	2007-07-16	2008-03-11	Iserloh, U.,Wu, Y.,Cumming, J.N.,Pan, J.,Wang, L.Y.,Stamford, A.W.,Kennedy, M.E.,Kuvelkar, R.,Chen, X.,Parker, E.M.,Strickland, C.,Voigt, J.	Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.	Bioorg.Med.Chem.Lett.	2008	18	414	417
2P45	18445622	Complex of a camelid single-domain vhh antibody fragment with RNASE A at 1.1A resolution: SE5B-ORTHO-1 crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold.	2007-03-11	2008-03-11	Tereshko, V.,Uysal, S.,Koide, A.,Margalef, K.,Koide, S.,Kossiakoff, A.A.	Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold	Protein Sci.	2008	17	1175	1187
2P46	18445622	Complex of a camelid single-domain vhh antibody fragment with RNASE A at 2.5A resolution: se5b-ortho-2 crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold.	2007-03-11	2008-03-11	Tereshko, V.,Uysal, S.,Koide, A.,Margalef, K.,Koide, S.,Kossiakoff, A.A.	Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold	Protein Sci.	2008	17	1175	1187
2P42	18445622	Complex of a camelid single-domain vhh antibody fragment with RNASE A at 1.8A resolution: SE3-mono-2 crystal form with three se-met sites (M34, M51, M83) in vhh scaffold	2007-03-11	2008-03-11	Tereshko, V.,Uysal, S.,Koide, A.,Margalef, K.,Koide, S.,Kossiakoff, A.A.	Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold	Protein Sci.	2008	17	1175	1187
2P43	18445622	Complex of a camelid single-domain vhh antibody fragment with RNASE A at 1.65A resolution: SE3-mono-1 crystal form with three se-met sites (M34, M51, M83) in vhh scaffold	2007-03-11	2008-03-11	Tereshko, V.,Uysal, S.,Koide, A.,Margalef, K.,Koide, S.,Kossiakoff, A.A.	Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold	Protein Sci.	2008	17	1175	1187
2P47	18445622	Complex of a camelid single-domain vhh antibody fragment with RNASE A at 2.5A resolution: SE5B-TRI crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold.	2007-03-11	2008-03-11	Tereshko, V.,Uysal, S.,Koide, A.,Margalef, K.,Koide, S.,Kossiakoff, A.A.	Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold	Protein Sci.	2008	17	1175	1187
2P48	18445622	Complex of a camelid single-domain vhh antibody fragment with RNASE A at 2.3A resolution: SE5B-tetra crystal form with five se-met sites (L4M, M34, M51, F68M, M83) in vhh scaffold.	2007-03-11	2008-03-11	Tereshko, V.,Uysal, S.,Koide, A.,Margalef, K.,Koide, S.,Kossiakoff, A.A.	Toward chaperone-assisted crystallography: protein engineering enhancement of crystal packing and X-ray phasing capabilities of a camelid single-domain antibody (VHH) scaffold	Protein Sci.	2008	17	1175	1187
3C1X	18289854	Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-MET in complex with a Pyrrolotriazine based inhibitor	2008-01-24	2008-03-18	Schroeder, G.M.,Chen, X.T.,Williams, D.K.,Nirschl, D.S.,Cai, Z.W.,Wei, D.,Tokarski, J.S.,An, Y.,Sack, J.,Chen, Z.,Huynh, T.,Vaccaro, W.,Poss, M.,Wautlet, B.,Gullo-Brown, J.,Kellar, K.,Manne, V.,Hunt, J.T.,Wong, T.W.,Lombardo, L.J.,Fargnoli, J.,Borzilleri, R.M.	Identification of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of Met kinase.	Bioorg.Med.Chem.Lett.	2008	18	1945	1951
2QGX	22496338	Ubiquitin-conjugating enzyme E2Q	2007-06-29	2008-03-18	Sheng, Y.,Hong, J.H.,Doherty, R.,Srikumar, T.,Shloush, J.,Avvakumov, G.V.,Walker, J.R.,Xue, S.,Neculai, D.,Wan, J.W.,Kim, S.K.,Arrowsmith, C.H.,Raught, B.,Dhe-Paganon, S.	A human ubiquitin conjugating enzyme (E2)-HECT E3 ligase structure-function screen.	Mol Cell Proteomics	2012	11	329	341
2QHM	17804227	crystal structure of Chek1 in complex with inhibitor 2a	2007-07-02	2008-03-18	Brnardic, E.J.,Garbaccio, R.M.,Fraley, M.E.,Tasber, E.S.,Steen, J.T.,Arrington, K.L.,Dudkin, V.Y.,Hartman, G.D.,Stirdivant, S.M.,Drakas, B.A.,Rickert, K.,Walsh, E.S.,Hamilton, K.,Buser, C.A.,Hardwick, J.,Tao, W.,Beck, S.C.,Mao, X.,Lobell, R.B.,Sepp-Lorenzino, L.,Yan, Y.,Ikuta, M.,Munshi, S.K.,Kuo, L.C.,Kreatsoulas, C.	Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.	Bioorg.Med.Chem.Lett.	2007	17	5989	5994
2RIP	17977724	Structure of DPPIV in complex with an inhibitor	2007-10-12	2008-03-18	Corbett, J.W.,Dirico, K.,Song, W.,Boscoe, B.P.,Doran, S.D.,Boyer, D.,Qiu, X.,Ammirati, M.,Vanvolkenburg, M.A.,McPherson, R.K.,Parker, J.C.,Cox, E.D.	Design and synthesis of potent amido- and benzyl-substituted cis-3-amino-4-(2-cyanopyrrolidide)pyrrolidinyl DPP-IV inhibitors.	Bioorg.Med.Chem.Lett.	2007	17	6707	6713
3BEJ	18391212	Structure of human FXR in complex with MFA-1 and co-activator peptide	2007-11-19	2008-03-18	Soisson, S.M.,Parthasarathy, G.,Adams, A.D.,Sahoo, S.,Sitlani, A.,Sparrow, C.,Cui, J.,Becker, J.W.	Identification of a potent synthetic FXR agonist with an unexpected mode of binding and activation.	Proc.Natl.Acad.Sci.Usa	2008	105	5337	5342
2POB	17533125	PPARgamma Ligand binding domain complexed with a farglitazar analogue gw4709	2007-04-26	2008-03-18	Trump, R.P.,Cobb, J.E.,Shearer, B.G.,Lambert, M.H.,Nolte, R.T.,Willson, T.M.,Buckholtz, R.G.,Zhao, S.M.,Leesnitzer, L.M.,Iannone, M.A.,Pearce, K.H.,Billin, A.N.,Hoekstra, W.J.	Cocrystal structure guided array synthesis of PPARgamma inverse agonists	BIOORG.MED.CHEM.LETT.	2007	17	3916	3920
3BSB	18328718	Crystal Structure of Human Pumilio1 in Complex with CyclinB reverse RNA	2007-12-23	2008-04-08	Gupta, Y.K.,Nair, D.T.,Wharton, R.P.,Aggarwal, A.K.	Structures of human Pumilio with noncognate RNAs reveal molecular mechanisms for binding promiscuity.	Structure	2008	16	549	557
2R6W	18474858	Estrogen receptor alpha ligand-binding domain complexed to a SERM	2007-09-06	2008-04-08	Dai, S.Y.,Chalmers, M.J.,Bruning, J.,Bramlett, K.S.,Osborne, H.E.,Montrose-Rafizadeh, C.,Barr, R.J.,Wang, Y.,Wang, M.,Burris, T.P.,Dodge, J.A.,Griffin, P.R.	Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.	Proc.Natl.Acad.Sci.Usa	2008	105	7171	7176
2QZ9	18323627	crystal structure of aspartate semialdehyde dehydrogenase II from vibrio cholerae	2007-08-16	2008-04-08	Viola, R.E.,Liu, X.,Ohren, J.F.,Faehnle, C.R.	The structure of a redundant enzyme: a second isoform of aspartate beta-semialdehyde dehydrogenase in Vibrio cholerae.	Acta Crystallogr.,Sect.D	2008	64	321	330
3BV3	18364256	Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2	2008-01-04	2008-04-15	Wrobleski, S.T.,Lin, S.,Hynes, J.,Wu, H.,Pitt, S.,Shen, D.R.,Zhang, R.,Gillooly, K.M.,Shuster, D.J.,McIntyre, K.W.,Doweyko, A.M.,Kish, K.F.,Tredup, J.A.,Duke, G.J.,Sack, J.S.,McKinnon, M.,Dodd, J.,Barrish, J.C.,Schieven, G.L.,Leftheris, K.	Synthesis and SAR of new pyrrolo[2,1-f][1,2,4]triazines as potent p38 alpha MAP kinase inhibitors.	Bioorg.Med.Chem.Lett.	2008	18	2739	2744
3BWA	18270323	Crystal Structure of HLA B*3508 in complex with a HCMV 8-mer peptide from the pp65 protein	2008-01-08	2008-04-22	Wynn, K.K.,Fulton, Z.,Cooper, L.,Silins, S.L.,Gras, S.,Archbold, J.K.,Tynan, F.E.,Miles, J.J.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.,Khanna, R.	Impact of clonal competition for peptide-MHC complexes on the CD8+ T-cell repertoire selection in a persistent viral infection	Blood	2008	111	4283	4292
3BW9	18270323	Crystal Structure of HLA B*3508 in complex with a HCMV 12-mer peptide from the pp65 protein	2008-01-08	2008-04-22	Wynn, K.K.,Fulton, Z.,Cooper, L.,Silins, S.L.,Gras, S.,Archbold, J.K.,Tynan, F.E.,Miles, J.J.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.,Khanna, R.	Impact of clonal competition for peptide-MHC complexes on the CD8+ T-cell repertoire selection in a persistent viral infection	Blood	2008	111	4283	4292
3C6T	18396399	Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14	2008-02-05	2008-04-22	Tucker, T.J.,Saggar, S.,Sisko, J.T.,Tynebor, R.M.,Williams, T.M.,Felock, P.J.,Flynn, J.A.,Lai, M.T.,Liang, Y.,McGaughey, G.,Liu, M.,Miller, M.,Moyer, G.,Munshi, V.,Perlow-Poehnelt, R.,Prasad, S.,Sanchez, R.,Torrent, M.,Vacca, J.P.,Wan, B.L.,Yan, Y.	The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.	Bioorg.Med.Chem.Lett.	2008	18	2959	2966
3C6U	18396399	Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 22	2008-02-05	2008-04-22	Tucker, T.J.,Saggar, S.,Sisko, J.T.,Tynebor, R.M.,Williams, T.M.,Felock, P.J.,Flynn, J.A.,Lai, M.T.,Liang, Y.,McGaughey, G.,Liu, M.,Miller, M.,Moyer, G.,Munshi, V.,Perlow-Poehnelt, R.,Prasad, S.,Sanchez, R.,Torrent, M.,Vacca, J.P.,Wan, B.L.,Yan, Y.	The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations.	Bioorg.Med.Chem.Lett.	2008	18	2959	2966
3CF1	18462676	Structure of P97/vcp in complex with ADP/ADP.alfx	2008-03-01	2008-04-22	Davies, J.M.,Brunger, A.T.,Weis, W.I.	Improved structures of full-length p97, an AAA ATPase: implications for mechanisms of nucleotide-dependent conformational change.	Structure	2008	16	715	726
3C43	18331795	Human dipeptidyl peptidase IV/CD26 in complex with a flouroolefin inhibitor	2008-01-29	2008-04-22	Edmondson, S.D.,Wei, L.,Xu, J.,Shang, J.,Xu, S.,Pang, J.,Chaudhary, A.,Dean, D.C.,He, H.,Leiting, B.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Scapin, G.,Wu, J.K.,Beconi, M.G.,Thornberry, N.A.,Weber, A.E.	Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors	Bioorg.Med.Chem.Lett.	2008	18	2409	2413
3C20	18334478	Crystal Structure of Threonine-sensitive Aspartokinase from Methanococcus jannaschii with L-aspartate	2008-01-24	2008-04-29	Liu, X.,Pavlovsky, A.G.,Viola, R.E.	The Structural Basis for Allosteric Inhibition of a Threonine-sensitive Aspartokinase.	J.Biol.Chem.	2008	283	16216	16225
2R4F	18072721	Substituted Pyrazoles as Hepatselective HMG-COA reductase inhibitors	2007-08-31	2008-04-29	Pfefferkorn, J.A.,Choi, C.,Larsen, S.D.,Auerbach, B.,Hutchings, R.,Park, W.,Askew, V.,Dillon, L.,Hanselman, J.C.,Lin, Z.,Lu, G.H.,Robertson, A.,Sekerke, C.,Harris, M.S.,Pavlovsky, A.,Bainbridge, G.,Caspers, N.,Kowala, M.,Tait, B.D.	Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.	J.Med.Chem.	2008	51	31	45
3CA8	18393394	Crystal structure of Escherichia coli YdcF, an S-adenosyl-L-methionine utilizing enzyme	2008-02-19	2008-05-06	Chao, K.L.,Lim, K.,Lehmann, C.,Doseeva, V.,Howard, A.J.,Schwarz, F.P.,Herzberg, O.	The Escherichia coli YdcF binds S-adenosyl-L-methionine and adopts an alpha/beta-fold characteristic of nucleotide-utilizing enzymes.	Proteins	2008	72	506	509
2Z7Q	17965187	Crystal structure of the N-terminal kinase domain of human RSK-1 bound to AMP-PCP	2007-08-28	2008-05-13	Ikuta, M.,Kornienko, M.,Byrne, N.,Reid, J.C.,Mizuarai, S.,Kotani, H.,Munshi, S.K.	Crystal structures of the N-terminal kinase domain of human RSK1 bound to three different ligands: Implications for the design of RSK1 specific inhibitors.	Protein Sci.	2007	16	2626	2635
2Z7R	17965187	Crystal Structure of the N-terminal Kinase Domain of Human RSK1 bound to Staurosporine	2007-08-28	2008-05-13	Ikuta, M.,Kornienko, M.,Byrne, N.,Reid, J.C.,Mizuarai, S.,Kotani, H.,Munshi, S.K.	Crystal structures of the N-terminal kinase domain of human RSK1 bound to three different ligands: Implications for the design of RSK1 specific inhibitors.	Protein Sci.	2007	16	2626	2635
2Z7S	17965187	Crystal Structure of the N-terminal Kinase Domain of Human RSK1 bound to Purvalnol A	2007-08-28	2008-05-13	Ikuta, M.,Kornienko, M.,Byrne, N.,Reid, J.C.,Mizuarai, S.,Kotani, H.,Munshi, S.K.	Crystal structures of the N-terminal kinase domain of human RSK1 bound to three different ligands: Implications for the design of RSK1 specific inhibitors.	Protein Sci.	2007	16	2626	2635
3CHU	18458342	Crystal Structure of Di-iron Aurf	2008-03-10	2008-05-27	Choi, Y.S.,Zhang, H.,Brunzelle, J.S.,Nair, S.K.,Zhao, H.	In vitro reconstitution and crystal structure of p-aminobenzoate N-oxygenase (AurF) involved in aureothin biosynthesis.	Proc.Natl.Acad.Sci.Usa	2008	105	6858	6863
3CWE	18477508	PTP1B in complex with a phosphonic acid inhibitor	2008-04-21	2008-06-10	Han, Y.,Belley, M.,Bayly, C.I.,Colucci, J.,Dufresne, C.,Giroux, A.,Lau, C.K.,Leblanc, Y.,McKay, D.,Therien, M.,Wilson, M.C.,Skorey, K.,Chan, C.C.,Scapin, G.,Kennedy, B.P.	Discovery of [(3-bromo-7-cyano-2-naphthyl)(difluoro)methyl]phosphonic acid, a potent and orally active small molecule PTP1B inhibitor	Bioorg.Med.Chem.Lett.	2008	18	3200	3205
3D9T	19153467	CIAP1-BIR3 in complex with N-terminal peptide from Caspase-9 (ATPFQE)	2008-05-27	2008-06-10	Kulathila, R.,Vash, B.,Sage, D.,Cornell-Kennon, S.,Wright, K.,Koehn, J.,Stams, T.,Clark, K.,Price, A.	The structure of the BIR3 domain of cIAP1 in complex with the N-terminal peptides of SMAC and caspase-9.	Acta Crystallogr.,Sect.D	2009	65	58	66
3CCZ	18540668	Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors	2008-02-26	2008-06-17	Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G.	Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.	J.Med.Chem.	2008	51	3804	3813
3CCW	18540668	Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors	2008-02-26	2008-06-17	Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G.	Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.	J.Med.Chem.	2008	51	3804	3813
3CCT	18540668	Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors	2008-02-26	2008-06-17	Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G.	Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.	J.Med.Chem.	2008	51	3804	3813
3CD7	18540668	Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors	2008-02-26	2008-06-17	Sarver, R.W.,Bills, E.,Bolton, G.,Bratton, L.D.,Caspers, N.L.,Dunbar, J.B.,Harris, M.S.,Hutchings, R.H.,Kennedy, R.M.,Larsen, S.D.,Pavlovsky, A.,Pfefferkorn, J.A.,Bainbridge, G.	Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.	J.Med.Chem.	2008	51	3804	3813
3B82	18583986	Structure of the eEF2-ExoA(E546H)-NAD+ complex	2007-10-31	2008-06-17	Jorgensen, R.,Wang, Y.,Visschedyk, D.,Merrill, A.R.	The nature and character of the transition state for the ADP-ribosyltransferase reaction.	Embo Rep.	2008	9	802	809
3B8H	18583986	Structure of the eEF2-ExoA(E546A)-NAD+ complex	2007-11-01	2008-06-17	Jorgensen, R.,Wang, Y.,Visschedyk, D.,Merrill, A.R.	The nature and character of the transition state for the ADP-ribosyltransferase reaction.	Embo Rep.	2008	9	802	809
3CLD	18522385	Ligand binding domain of the glucocorticoid receptor complexed with fluticazone furoate	2008-03-18	2008-06-24	Biggadike, K.,Bledsoe, R.K.,Hassell, A.M.,Kirk, B.E.,McLay, I.M.,Shewchuk, L.M.,Stewart, E.L.	X-ray crystal structure of the novel enhanced-affinity glucocorticoid agonist fluticasone furoate in the glucocorticoid receptor-ligand binding domain.	J.Med.Chem.	2008	51	3349	3352
2QG2	17630989	HSP90 complexed with A917985	2007-06-28	2008-07-01	Huth, J.R.,Park, C.,Petros, A.M.,Kunzer, A.R.,Wendt, M.D.,Wang, X.,Lynch, C.L.,Mack, J.C.,Swift, K.M.,Judge, R.A.,Chen, J.,Richardson, P.L.,Jin, S.,Tahir, S.K.,Matayoshi, E.D.,Dorwin, S.A.,Ladror, U.S.,Severin, J.M.,Walter, K.A.,Bartley, D.M.,Fesik, S.W.,Elmore, S.W.,Hajduk, P.J.	Discovery and design of novel HSP90 inhibitors using multiple fragment-based design strategies.	Chem.Biol.Drug Des.	2007	70	1	12
2RFX	18549801	Crystal Structure of HLA-B*5701, presenting the self peptide, LSSPVTKSF	2007-10-02	2008-07-08	Chessman, D.,Kostenko, L.,Lethborg, T.,Purcell, A.W.,Williamson, N.A.,Chen, Z.,Kjer-Nielsen, L.,Mifsud, N.A.,Tait, B.D.,Holdsworth, R.,Almeida, C.A.,Nolan, D.,Macdonald, W.A.,Archbold, J.K.,Kellerher, A.D.,Marriott, D.,Mallal, S.,Bharadwaj, M.,Rossjohn, J.,McCluskey, J.	Human leukocyte antigen class I-restricted activation of CD8+ T cells provides the immunogenetic basis of a systemic drug hypersensitivity	Immunity	2008	28	822	832
2QJR		dipepdyl peptidase IV in complex with inhibitor PZF	2007-07-09	2008-07-29	Stephen, W.,Mark, A.,Kim, A.,Anne, B.,Dennis, D.,Jay, L.,Shenping, L.,Lester, M.,Kik, M.,Thanh, O.	(3R,4S)-4-(2,4,5-Trifluorophenyl)-pyrrolidin-3-ylamine Inhibitors of Dipeptidyl Peptidase IV:  Synthesis, In Vitro, In Vivo and X-Ray Crystallographic Characterization	TO BE PUBLISHED	0	0	0	0
3DCT	18621523	FXR with SRC1 and GW4064	2008-06-04	2008-08-12	Akwabi-Ameyaw, A.,Bass, J.Y.,Caldwell, R.D.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Jones, S.A.,Kaldor, I.,Liu, Y.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,III, F.N.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.	Bioorg.Med.Chem.Lett.	2008	18	4339	4343
3DCU	18621523	FXR with SRC1 and GSK8062	2008-06-04	2008-08-12	Akwabi-Ameyaw, A.,Bass, J.Y.,Caldwell, R.D.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Jones, S.A.,Kaldor, I.,Liu, Y.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,III, F.N.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.	Bioorg.Med.Chem.Lett.	2008	18	4339	4343
3DDU	18606544	Prolyl Oligopeptidase with GSK552	2008-06-06	2008-08-19	Haffner, C.D.,Diaz, C.J.,Miller, A.B.,Reid, R.A.,Madauss, K.P.,Hassell, A.,Hanlon, M.H.,Porter, D.J.,Becherer, J.D.,Carter, L.H.	Pyrrolidinyl pyridone and pyrazinone analogues as potent inhibitors of prolyl oligopeptidase (POP)	Bioorg.Med.Chem.Lett.	2008	18	4360	4363
3CE3	18690676	Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with a Pyrrolopyridinepyridone based inhibitor	2008-02-28	2008-08-26	Kim, K.S.,Zhang, L.,Schmidt, R.,Cai, Z.W.,Wei, D.,Williams, D.K.,Lombardo, L.J.,Trainor, G.L.,Xie, D.,Zhang, Y.,An, Y.,Sack, J.S.,Tokarski, J.S.,Darienzo, C.,Kamath, A.,Marathe, P.,Zhang, Y.,Lippy, J.,Jeyaseelan, R.,Wautlet, B.,Henley, B.,Gullo-Brown, J.,Manne, V.,Hunt, J.T.,Fargnoli, J.,Borzilleri, R.M.	Discovery of pyrrolopyridine-pyridone based inhibitors of Met kinase: synthesis, X-ray crystallographic analysis, and biological activities.	J.Med.Chem.	2008	51	5330	5341
2RGP	18653333	Structure of EGFR in complex with hydrazone, a potent dual inhibitor	2007-10-04	2008-08-26	Xu, G.,Abad, M.C.,Connolly, P.J.,Neeper, M.P.,Struble, G.T.,Springer, B.A.,Emanuel, S.L.,Pandey, N.,Gruninger, R.H.,Adams, M.,Moreno-Mazza, S.,Fuentes-Pesquera, A.R.,Middleton, S.A.	4-Amino-6-arylamino-pyrimidine-5-carbaldehyde hydrazones as potent ErbB-2/EGFR dual kinase inhibitors.	Bioorg.Med.Chem.Lett.	2008	18	4615	4619
3D85	18708069	Crystal structure of IL-23 in complex with neutralizing FAB	2008-05-22	2008-09-02	Beyer, B.M.,Ingram, R.,Ramanathan, L.,Reichert, P.,Le, H.V.,Madison, V.,Orth, P.	Crystal structures of the pro-inflammatory cytokine interleukin-23 and its complex with a high-affinity neutralizing antibody	J.Mol.Biol.	2008	382	942	955
2C00	18725455	Crystal Structure of Biotin Carboxylase from Pseudomonas aeruginosa in apo form	2008-03-21	2008-09-09	Mochalkin, I.,Miller, J.R.,Evdokimov, A.,Lightle, S.,Yan, C.,Stover, C.K.,Waldrop, G.L.	Structural Evidence for Substrate-Induced Synergism and Half-Sites Reactivity in Biotin Carboxylase.	Protein Sci.	2008	17	1706	0
2VPQ	18725455	Crystal structure of biotin carboxylase from S. aureus complexed with AMPPNP	2008-03-03	2008-09-09	Mochalkin, I.,Miller, J.R.,Evdokimov, A.,Lightle, S.,Yan, C.,Stover, C.K.,Waldrop, G.L.	Structural Evidence for Substrate-Induced Synergism and Half-Sites Reactivity in Biotin Carboxylase.	Protein Sci.	2008	17	1706	0
2R5T	17965184	Crystal Structure of Inactive Serum and Glucocorticoid- Regulated Kinase 1 in Complex with AMP-PNP	2007-09-04	2008-09-09	Zhao, B.,Lehr, R.,Smallwood, A.M.,Ho, T.F.,Maley, K.,Randall, T.,Head, M.S.,Koretke, K.K.,Schnackenberg, C.G.	Crystal structure of the kinase domain of serum and glucocorticoid-regulated kinase 1 in complex with AMP PNP.	Protein Sci.	2007	16	2761	2769
3DT3	18722117	Human Estrogen receptor alpha LBD with GW368	2008-07-14	2008-09-09	Fang, J.,Akwabi-Ameyaw, A.,Britton, J.E.,Katamreddy, S.R.,Navas, F.,Miller, A.B.,Williams, S.P.,Gray, D.W.,Orband-Miller, L.A.,Shearin, J.,Heyer, D.	Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands.	Bioorg.Med.Chem.Lett.	2008	18	5075	5077
3DYL	18757755	human phosphdiesterase 9 substrate complex (ES complex)	2008-07-28	2008-09-16	Liu, S.,Mansour, M.N.,Dillman, K.S.,Perez, J.R.,Danley, D.E.,Aeed, P.A.,Simons, S.P.,Lemotte, P.K.,Menniti, F.S.	Structural basis for the catalytic mechanism of human phosphodiesterase 9.	Proc.Natl.Acad.Sci.Usa	2008	105	13309	13314
3DYS	18757755	human phosphodiestrase-5'GMP complex (EP), produced by soaking with 20mM cGMP+20 mM MnCl2+20 mM MgCl2 for 2 hours, and flash-cooled to liquid nitrogen temperature when substrate was still abudant.	2008-07-28	2008-09-16	Liu, S.,Mansour, M.N.,Dillman, K.S.,Perez, J.R.,Danley, D.E.,Aeed, P.A.,Simons, S.P.,Lemotte, P.K.,Menniti, F.S.	Structural basis for the catalytic mechanism of human phosphodiesterase 9.	Proc.Natl.Acad.Sci.Usa	2008	105	13309	13314
3DYQ	18757755	human phosphodiestrase 9 (inhibited by omitting divalent cation) in complex with cGMP	2008-07-28	2008-09-16	Liu, S.,Mansour, M.N.,Dillman, K.S.,Perez, J.R.,Danley, D.E.,Aeed, P.A.,Simons, S.P.,Lemotte, P.K.,Menniti, F.S.	Structural basis for the catalytic mechanism of human phosphodiesterase 9.	Proc.Natl.Acad.Sci.Usa	2008	105	13309	13314
3DY8	18757755	Human Phosphodiesterase 9 in complex with product 5'-GMP (E+P complex)	2008-07-25	2008-09-16	Liu, S.,Mansour, M.N.,Dillman, K.S.,Perez, J.R.,Danley, D.E.,Aeed, P.A.,Simons, S.P.,Lemotte, P.K.,Menniti, F.S.	Structural basis for the catalytic mechanism of human phosphodiesterase 9.	Proc.Natl.Acad.Sci.Usa	2008	105	13309	13314
3DYN	18757755	human phosphodiestrase 9 in complex with cGMP (Zn inhibited)	2008-07-28	2008-09-16	Liu, S.,Mansour, M.N.,Dillman, K.S.,Perez, J.R.,Danley, D.E.,Aeed, P.A.,Simons, S.P.,Lemotte, P.K.,Menniti, F.S.	Structural basis for the catalytic mechanism of human phosphodiesterase 9.	Proc.Natl.Acad.Sci.Usa	2008	105	13309	13314
2RD6		PARP complexed with A861695	2007-09-21	2008-09-23	Park, C.H.	PARP complexed with A861695	To be Published	0	0	0	0
3EDZ	18835710	Crystal structure of catalytic domain of TACE with hydroxamate inhibitor	2008-09-03	2008-09-23	Mazzola, R.D.,Zhu, Z.,Sinning, L.,McKittrick, B.,Lavey, B.,Spitler, J.,Kozlowski, J.,Neng-Yang, S.,Zhou, G.,Guo, Z.,Orth, P.,Madison, V.,Sun, J.,Lundell, D.,Niu, X.	Discovery of novel hydroxamates as highly potent tumor necrosis factor-alpha converting enzyme inhibitors. Part II: optimization of the S3' pocket.	Bioorg.Med.Chem.Lett.	2008	18	5809	5814
3DY6	18722772	PPARdelta complexed with an anthranilic acid partial agonist	2008-07-25	2008-10-07	Shearer, B.G.,Patel, H.S.,Billin, A.N.,Way, J.M.,Winegar, D.A.,Lambert, M.H.,Xu, R.X.,Leesnitzer, L.M.,Merrihew, R.V.,Huet, S.,Willson, T.M.	Discovery of a novel class of PPARdelta partial agonists	Bioorg.Med.Chem.Lett.	2008	18	5018	5022
3CJG	18620382	Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine	2008-03-12	2008-10-07	Harris, P.A.,Boloor, A.,Cheung, M.,Kumar, R.,Crosby, R.M.,Davis-Ward, R.G.,Epperly, A.H.,Hinkle, K.W.,Hunter, R.N.,Johnson, J.H.,Knick, V.B.,Laudeman, C.P.,Luttrell, D.K.,Mook, R.A.,Nolte, R.T.,Rudolph, S.K.,Szewczyk, J.R.,Truesdale, A.T.,Veal, J.M.,Wang, L.,Stafford, J.A.	Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor.	J.Med.Chem.	2008	51	4632	4640
3CJF	18620382	Crystal structure of VEGFR2 in complex with a 3,4,5-trimethoxy aniline containing pyrimidine	2008-03-12	2008-10-07	Harris, P.A.,Boloor, A.,Cheung, M.,Kumar, R.,Crosby, R.M.,Davis-Ward, R.G.,Epperly, A.H.,Hinkle, K.W.,Hunter, R.N.,Johnson, J.H.,Knick, V.B.,Laudeman, C.P.,Luttrell, D.K.,Mook, R.A.,Nolte, R.T.,Rudolph, S.K.,Szewczyk, J.R.,Truesdale, A.T.,Veal, J.M.,Wang, L.,Stafford, J.A.	Discovery of 5-[[4-[(2,3-dimethyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methyl-benzenesulfonamide (Pazopanib), a novel and potent vascular endothelial growth factor receptor inhibitor.	J.Med.Chem.	2008	51	4632	4640
2Q8S	18394907	X-ray Crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a PPAR gamma/alpha dual agonist	2007-06-11	2008-10-14	Casimiro-Garcia, A.,Bigge, C.F.,Davis, J.A.,Padalino, T.,Pulaski, J.,Ohren, J.F.,McConnell, P.,Kane, C.D.,Royer, L.J.,Stevens, K.A.,Auerbach, B.J.,Collard, W.T.,McGregor, C.,Fakhoury, S.A.,Schaum, R.P.,Zhou, H.	Effects of modifications of the linker in a series of phenylpropanoic acid derivatives: Synthesis, evaluation as PPARalpha/gamma dual agonists, and X-ray crystallographic studies.	Bioorg.Med.Chem.	2008	16	4883	4907
3DRR	18826204	HIV reverse transcriptase Y181C mutant in complex with inhibitor R8e	2008-07-11	2008-10-14	Tucker, T.J.,Sisko, J.T.,Tynebor, R.M.,Williams, T.M.,Felock, P.J.,Flynn, J.A.,Lai, M.T.,Liang, Y.,McGaughey, G.,Liu, M.,Miller, M.,Moyer, G.,Munshi, V.,Perlow-Poehnelt, R.,Prasad, S.,Reid, J.C.,Sanchez, R.,Torrent, M.,Vacca, J.P.,Wan, B.L.,Yan, Y.	Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.	J.Med.Chem.	2008	51	6503	6511
3DRS	18826204	HIV reverse transcriptase K103N mutant in complex with inhibitor R8D	2008-07-11	2008-10-14	Tucker, T.J.,Sisko, J.T.,Tynebor, R.M.,Williams, T.M.,Felock, P.J.,Flynn, J.A.,Lai, M.T.,Liang, Y.,McGaughey, G.,Liu, M.,Miller, M.,Moyer, G.,Munshi, V.,Perlow-Poehnelt, R.,Prasad, S.,Reid, J.C.,Sanchez, R.,Torrent, M.,Vacca, J.P.,Wan, B.L.,Yan, Y.	Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.	J.Med.Chem.	2008	51	6503	6511
3DRP	18826204	HIV reverse transcriptase in complex with inhibitor R8e	2008-07-11	2008-10-14	Tucker, T.J.,Sisko, J.T.,Tynebor, R.M.,Williams, T.M.,Felock, P.J.,Flynn, J.A.,Lai, M.T.,Liang, Y.,McGaughey, G.,Liu, M.,Miller, M.,Moyer, G.,Munshi, V.,Perlow-Poehnelt, R.,Prasad, S.,Reid, J.C.,Sanchez, R.,Torrent, M.,Vacca, J.P.,Wan, B.L.,Yan, Y.	Discovery of 3-{5-[(6-Amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile (MK-4965): A Potent, Orally Bioavailable HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency against Key Mutant Viruses.	J.Med.Chem.	2008	51	6503	6511
3E8D	19179070	Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors	2008-08-19	2008-10-14	Rouse, M.B.,Seefeld, M.A.,Leber, J.D.,McNulty, K.C.,Sun, L.,Miller, W.H.,Zhang, S.,Minthorn, E.A.,Concha, N.O.,Choudhry, A.E.,Schaber, M.D.,Heerding, D.A.	Aminofurazans as potent inhibitors of AKT kinase	Bioorg.Med.Chem.Lett.	2009	19	1508	1511
3E88	19179070	Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors	2008-08-19	2008-10-14	Rouse, M.B.,Seefeld, M.A.,Leber, J.D.,McNulty, K.C.,Sun, L.,Miller, W.H.,Zhang, S.,Minthorn, E.A.,Concha, N.O.,Choudhry, A.E.,Schaber, M.D.,Heerding, D.A.	Aminofurazans as potent inhibitors of AKT kinase	Bioorg.Med.Chem.Lett.	2009	19	1508	1511
3E87	19179070	Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors	2008-08-19	2008-10-14	Rouse, M.B.,Seefeld, M.A.,Leber, J.D.,McNulty, K.C.,Sun, L.,Miller, W.H.,Zhang, S.,Minthorn, E.A.,Concha, N.O.,Choudhry, A.E.,Schaber, M.D.,Heerding, D.A.	Aminofurazans as potent inhibitors of AKT kinase	Bioorg.Med.Chem.Lett.	2009	19	1508	1511
3EJ1	18835709	CDK2/CyclinA complexed with a pyrazolopyridazine inhibitor	2008-09-17	2008-10-21	Stevens, K.L.,Reno, M.J.,Alberti, J.B.,Price, D.J.,Kane-Carson, L.S.,Knick, V.B.,Shewchuk, L.M.,Hassell, A.M.,Veal, J.M.,Davis, S.T.,Griffin, R.J.,Peel, M.R.	Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors.	Bioorg.Med.Chem.Lett.	2008	18	5758	5762
3D0E	18800763	Crystal structure of human Akt2 in complex with GSK690693	2008-05-01	2008-10-21	Heerding, D.A.,Rhodes, N.,Leber, J.D.,Clark, T.J.,Keenan, R.M.,Lafrance, L.V.,Li, M.,Safonov, I.G.,Takata, D.T.,Venslavsky, J.W.,Yamashita, D.S.,Choudhry, A.E.,Copeland, R.A.,Lai, Z.,Schaber, M.D.,Tummino, P.J.,Strum, S.L.,Wood, E.R.,Duckett, D.R.,Eberwein, D.,Knick, V.B.,Lansing, T.J.,McConnell, R.T.,Zhang, S.,Minthorn, E.A.,Concha, N.O.,Warren, G.L.,Kumar, R.	Identification of 4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a novel inhibitor of AKT kinase.	J.Med.Chem.	2008	51	5663	5679
3BJY	18275815	Catalytic core of Rev1 in complex with DNA (modified template guanine) and incoming nucleotide	2007-12-05	2008-10-28	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Protein-template-directed synthesis across an acrolein-derived DNA adduct by yeast Rev1 DNA polymerase	Structure	2008	16	239	245
3E5A	18662907	Crystal structure of Aurora A in complex with VX-680 and TPX2	2008-08-13	2008-10-28	Zhao, B.,Smallwood, A.,Yang, J.,Koretke, K.,Nurse, K.,Calamari, A.,Kirkpatrick, R.B.,Lai, Z.	Modulation of kinase-inhibitor interactions by auxiliary protein binding: crystallography studies on Aurora A interactions with VX-680 and with TPX2.	Protein Sci.	2008	17	1791	1797
3EQB	18951019	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP	2008-09-30	2008-11-11	Warmus, J.S.,Flamme, C.,Zhang, L.Y.,Barrett, S.,Bridges, A.,Chen, H.,Gowan, R.,Kaufman, M.,Sebolt-Leopold, J.,Leopold, W.,Merriman, R.,Ohren, J.,Pavlovsky, A.,Przybranowski, S.,Tecle, H.,Valik, H.,Whitehead, C.,Zhang, E.	2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).	Bioorg.Med.Chem.Lett.	2008	18	6171	6174
3BC5	19201606	X-ray crystal structure of human ppar gamma with 2-(5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2h-1,2,3-triazol-4-yl)acetic acid	2007-11-12	2008-11-18	Zhang, H.,Ryono, D.E.,Devasthale, P.,Wang, W.,O'Malley, K.,Farrelly, D.,Gu, L.,Harrity, T.,Cap, M.,Chu, C.,Locke, K.,Zhang, L.,Lippy, J.,Kunselman, L.,Morgan, N.,Flynn, N.,Moore, L.,Hosagrahara, V.,Zhang, L.,Kadiyala, P.,Xu, C.,Doweyko, A.M.,Bell, A.,Chang, C.,Muckelbauer, J.,Zahler, R.,Hariharan, N.,Cheng, P.T.	Design, synthesis and structure-activity relationships of azole acids as novel, potent dual PPAR alpha/gamma agonists.	Bioorg.Med.Chem.Lett.	2009	19	1451	1456
3E8E	19179070	Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors	2008-08-19	2008-11-18	Rouse, M.B.,Seefeld, M.A.,Leber, J.D.,McNulty, K.C.,Sun, L.,Miller, W.H.,Zhang, S.,Minthorn, E.A.,Concha, N.O.,Choudhry, A.E.,Schaber, M.D.,Heerding, D.A.	Aminofurazans as potent inhibitors of AKT kinase	Bioorg.Med.Chem.Lett.	2009	19	1508	1511
3E8C	19179070	Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors	2008-08-19	2008-11-18	Rouse, M.B.,Seefeld, M.A.,Leber, J.D.,McNulty, K.C.,Sun, L.,Miller, W.H.,Zhang, S.,Minthorn, E.A.,Concha, N.O.,Choudhry, A.E.,Schaber, M.D.,Heerding, D.A.	Aminofurazans as potent inhibitors of AKT kinase	Bioorg.Med.Chem.Lett.	2009	19	1508	1511
3F9X	19088188	Structural Insights into Lysine Multiple Methylation by SET Domain Methyltransferases, SET8-Y334F / H4-Lys20me2 / AdoHcy	2008-11-14	2008-11-25	Couture, J.F.,Dirk, L.M.,Brunzelle, J.S.,Houtz, R.L.,Trievel, R.C.	Structural origins for the product specificity of SET domain protein methyltransferases.	Proc.Natl.Acad.Sci.Usa	2008	105	20659	20664
3F9W	19088188	Structural Insights into Lysine Multiple Methylation by SET Domain Methyltransferases, SET8-Y334F / H4-Lys20 / AdoHcy	2008-11-14	2008-11-25	Couture, J.F.,Dirk, L.M.,Brunzelle, J.S.,Houtz, R.L.,Trievel, R.C.	Structural origins for the product specificity of SET domain protein methyltransferases.	Proc.Natl.Acad.Sci.Usa	2008	105	20659	20664
3E7C	18952422	Glucocorticoid Receptor LBD bound to GSK866	2008-08-18	2008-11-25	Madauss, K.P.,Bledsoe, R.K.,Mclay, I.,Stewart, E.L.,Uings, I.J.,Weingarten, G.,Williams, S.P.	The first X-ray crystal structure of the glucocorticoid receptor bound to a non-steroidal agonist.	Bioorg.Med.Chem.Lett.	2008	18	6097	6099
2ZEB	18272363	Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase	2007-12-08	2008-12-09	Costanzo, M.J.,Yabut, S.C.,Zhang, H.-C.,White, K.B.,de Garavilla, L.,Wang, Y.,Minor, L.K.,Tounge, B.A.,Barnakov, A.N.,Lewandowski, F.,Milligan, C.,Spurlino, J.C.,Abraham, W.M.,Boswell-Smith, V.,Page, C.P.,Maryanoff, B.E.	Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives	Bioorg.Med.Chem.Lett.	2008	18	2114	2121
2ZEC	18272363	Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase	2007-12-08	2008-12-09	Costanzo, M.J.,Yabut, S.C.,Zhang, H.-C.,White, K.B.,de Garavilla, L.,Wang, Y.,Minor, L.K.,Tounge, B.A.,Barnakov, A.N.,Lewandowski, F.,Milligan, C.,Spurlino, J.C.,Abraham, W.M.,Boswell-Smith, V.,Page, C.P.,Maryanoff, B.E.	Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives	Bioorg.Med.Chem.Lett.	2008	18	2114	2121
3CLB	18536013	Structure of bifunctional TcDHFR-TS in complex with TMQ	2008-03-18	2009-01-06	Schormann, N.,Senkovich, O.,Walker, K.,Wright, D.L.,Anderson, A.C.,Rosowsky, A.,Ananthan, S.,Shinkre, B.,Velu, S.,Chattopadhyay, D.	Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.	Proteins	2008	73	889	901
3CL9	18536013	Structure of bifunctional TcDHFR-TS in complex with MTX	2008-03-18	2009-01-06	Schormann, N.,Senkovich, O.,Walker, K.,Wright, D.L.,Anderson, A.C.,Rosowsky, A.,Ananthan, S.,Shinkre, B.,Velu, S.,Chattopadhyay, D.	Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.	Proteins	2008	73	889	901
3D6N	19128030	Crystal Structure of Aquifex Dihydroorotase Activated by Aspartate Transcarbamoylase	2008-05-20	2009-01-20	Zhang, P.,Martin, P.D.,Purcarea, C.,Vaishnav, A.,Brunzelle, J.S.,Fernando, R.,Guy-Evans, H.I.,Evans, D.R.,Edwards, B.F.	Dihydroorotase from the hyperthermophile Aquifiex aeolicus is activated by stoichiometric association with aspartate transcarbamoylase and forms a one-pot reactor for pyrimidine biosynthesis.	Biochemistry	2009	48	766	778
3DDS	19138846	Crystal structure of glycogen phosphorylase complexed with an anthranilimide based inhibitor GSK261	2008-06-06	2009-01-27	Thomson, S.A.,Banker, P.,Bickett, D.M.,Boucheron, J.A.,Carter, H.L.,Clancy, D.C.,Cooper, J.P.,Dickerson, S.H.,Garrido, D.M.,Nolte, R.T.,Peat, A.J.,Sheckler, L.R.,Sparks, S.M.,Tavares, F.X.,Wang, L.,Wang, T.Y.,Weiel, J.E.	Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy.	Bioorg.Med.Chem.Lett.	2009	19	1177	1182
3DXA	19139173	Crystal Structure of the DM1 TCR in complex with HLA-B*4405 and decamer EBV antigen	2008-07-23	2009-01-27	Archbold, J.K.,Macdonald, W.A.,Gras, S.,Ely, L.K.,Miles, J.J.,Bell, M.J.,Brennan, R.M.,Beddoe, T.,Wilce, M.C.,Clements, C.S.,Purcell, A.W.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.	Natural micropolymorphism in human leukocyte antigens provides a basis for genetic control of antigen recognition.	J.Exp.Med.	2009	206	209	219
3DX9	19139173	Crystal Structure of the DM1 TCR at 2.75A	2008-07-24	2009-01-27	Archbold, J.K.,Macdonald, W.A.,Gras, S.,Ely, L.K.,Miles, J.J.,Bell, M.J.,Brennan, R.M.,Beddoe, T.,Wilce, M.C.,Clements, C.S.,Purcell, A.W.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.	Natural micropolymorphism in human leukocyte antigens provides a basis for genetic control of antigen recognition.	J.Exp.Med.	2009	206	209	219
3DX7	19139173	Crystal Structure of HLA-B*4403 presenting 10mer EBV antigen	2008-07-23	2009-01-27	Archbold, J.K.,Macdonald, W.A.,Gras, S.,Ely, L.K.,Miles, J.J.,Bell, M.J.,Brennan, R.M.,Beddoe, T.,Wilce, M.C.,Clements, C.S.,Purcell, A.W.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.	Natural micropolymorphism in human leukocyte antigens provides a basis for genetic control of antigen recognition.	J.Exp.Med.	2009	206	209	219
3DDW	19138846	Crystal structure of glycogen phosphorylase complexed with an anthranilimide based inhibitor GSK055	2008-06-06	2009-01-27	Thomson, S.A.,Banker, P.,Bickett, D.M.,Boucheron, J.A.,Carter, H.L.,Clancy, D.C.,Cooper, J.P.,Dickerson, S.H.,Garrido, D.M.,Nolte, R.T.,Peat, A.J.,Sheckler, L.R.,Sparks, S.M.,Tavares, F.X.,Wang, L.,Wang, T.Y.,Weiel, J.E.	Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy.	Bioorg.Med.Chem.Lett.	2009	19	1177	1182
3DX6	19139173	Crystal Structure of B*4402 presenting a 10mer EBV epitope	2008-07-23	2009-01-27	Archbold, J.K.,Macdonald, W.A.,Gras, S.,Ely, L.K.,Miles, J.J.,Bell, M.J.,Brennan, R.M.,Beddoe, T.,Wilce, M.C.,Clements, C.S.,Purcell, A.W.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.	Natural micropolymorphism in human leukocyte antigens provides a basis for genetic control of antigen recognition.	J.Exp.Med.	2009	206	209	219
3DX8	19139173	Crystal Structure of B*4405 presenting a 10mer EBV epitope	2008-07-23	2009-01-27	Archbold, J.K.,Macdonald, W.A.,Gras, S.,Ely, L.K.,Miles, J.J.,Bell, M.J.,Brennan, R.M.,Beddoe, T.,Wilce, M.C.,Clements, C.S.,Purcell, A.W.,McCluskey, J.,Burrows, S.R.,Rossjohn, J.	Natural micropolymorphism in human leukocyte antigens provides a basis for genetic control of antigen recognition.	J.Exp.Med.	2009	206	209	219
3F5X	19097791	CDK-2-Cyclin complex with indazole inhibitor 9 bound at its active site	2008-11-04	2009-02-03	Trujillo, J.I.,Kiefer, J.R.,Huang, W.,Thorarensen, A.,Xing, L.,Caspers, N.L.,Day, J.E.,Mathis, K.J.,Kretzmer, K.K.,Reitz, B.A.,Weinberg, R.A.,Stegeman, R.A.,Wrightstone, A.,Christine, L.,Compton, R.,Li, X.	2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: Design and synthesis of a potent and isoform selective PKC-zeta inhibitor.	Bioorg.Med.Chem.Lett.	2009	19	908	911
3EYD	19022670	Structure of HCV NS3-4A Protease with an Inhibitor Derived from a Boronic Acid	2008-10-20	2009-02-10	Venkatraman, S.,Wu, W.,Prongay, A.,Girijavallabhan, V.,George Njoroge, F.	Potent inhibitors of HCV-NS3 protease derived from boronic acids.	Bioorg.Med.Chem.Lett.	2009	19	180	183
3FC6	19167885	hRXRalpha & mLXRalpha with an indole Pharmacophore, SB786875	2008-11-21	2009-02-10	Washburn, D.G.,Hoang, T.H.,Campobasso, N.,Smallwood, A.,Parks, D.J.,Webb, C.L.,Frank, K.A.,Nord, M.,Duraiswami, C.,Evans, C.,Jaye, M.,Thompson, S.K.	Synthesis and SAR of potent LXR agonists containing an indole pharmacophore.	Bioorg.Med.Chem.Lett.	2009	19	1097	1100
3DPK	19193011	cFMS tyrosine kinase in complex with a pyridopyrimidinone inhibitor	2008-07-08	2009-02-17	Huang, H.,Hutta, D.A.,Rinker, J.M.,Hu, H.,Parsons, W.H.,Schubert, C.,DesJarlais, R.L.,Crysler, C.S.,Chaikin, M.A.,Donatelli, R.R.,Chen, Y.,Cheng, D.,Zhou, Z.,Yurkow, E.,Manthey, C.L.,Player, M.R.	Pyrido[2,3-d]pyrimidin-5-ones: a novel class of antiinflammatory macrophage colony-stimulating factor-1 receptor inhibitors	J.Med.Chem.	2009	52	1081	1099
3EQG	19161339	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with PD, ADP AND MG2P	2008-09-30	2009-02-24	Fischmann, T.O.,Smith, C.K.,Mayhood, T.W.,Myers, J.E.,Reichert, P.,Mannarino, A.,Carr, D.,Zhu, H.,Wong, J.,Yang, R.S.,Le, H.V.,Madison, V.S.	Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.	Biochemistry	2009	48	2661	2674
3EQH	19161339	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with U0126, ADP and MG2P	2008-09-30	2009-02-24	Fischmann, T.O.,Smith, C.K.,Mayhood, T.W.,Myers, J.E.,Reichert, P.,Mannarino, A.,Carr, D.,Zhu, H.,Wong, J.,Yang, R.S.,Le, H.V.,Madison, V.S.	Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.	Biochemistry	2009	48	2661	2674
3EQI	19161339	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a binary complex with ADP and MG2P	2008-09-30	2009-02-24	Fischmann, T.O.,Smith, C.K.,Mayhood, T.W.,Myers, J.E.,Reichert, P.,Mannarino, A.,Carr, D.,Zhu, H.,Wong, J.,Yang, R.S.,Le, H.V.,Madison, V.S.	Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.	Biochemistry	2009	48	2661	2674
3EQC	19161339	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a ternary complex with compound 1, ATP-GS AND MG2P	2008-09-30	2009-02-24	Fischmann, T.O.,Smith, C.K.,Mayhood, T.W.,Myers, J.E.,Reichert, P.,Mannarino, A.,Carr, D.,Zhu, H.,Wong, J.,Yang, R.S.,Le, H.V.,Madison, V.S.	Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.	Biochemistry	2009	48	2661	2674
3D7M	19222191	Crystal Structure of the G Protein Fast-Exchange Double Mutant I56C/Q333C	2008-05-21	2009-03-03	Preininger, A.M.,Funk, M.A.,Oldham, W.M.,Meier, S.M.,Johnston, C.A.,Adhikary, S.,Kimple, A.J.,Siderovski, D.P.,Hamm, H.E.,Iverson, T.M.	Helix dipole movement and conformational variability contribute to allosteric GDP release in Galphai subunits.	Biochemistry	2009	48	2630	2642
3FQM	19244328	Crystal structure of a novel dimeric form of HCV NS5A domain I protein	2009-01-07	2009-03-10	Love, R.A.,Brodsky, O.,Hickey, M.J.,Wells, P.A.,Cronin, C.N.	Crystal structure of a novel dimeric form of NS5A domain I protein from hepatitis C virus	J.Virol.	2009	83	4395	4403
3G11	19233644	Structure of E. coli FabF(C163Q) in complex with dihydrophenyl platensimycin	2009-01-29	2009-03-17	Shen, H.C.,Ding, F.X.,Singh, S.B.,Parthasarathy, G.,Soisson, S.M.,Ha, S.N.,Chen, X.,Kodali, S.,Wang, J.,Dorso, K.,Tata, J.R.,Hammond, M.L.,Maccoss, M.,Colletti, S.L.	Synthesis and biological evaluation of platensimycin analogs.	Bioorg.Med.Chem.Lett.	2009	19	1623	1627
3G0Y	19233644	Structure of E. coli FabF(C163Q) in complex with dihydroplatensimycin	2009-01-29	2009-03-17	Shen, H.C.,Ding, F.X.,Singh, S.B.,Parthasarathy, G.,Soisson, S.M.,Ha, S.N.,Chen, X.,Kodali, S.,Wang, J.,Dorso, K.,Tata, J.R.,Hammond, M.L.,Maccoss, M.,Colletti, S.L.	Synthesis and biological evaluation of platensimycin analogs.	Bioorg.Med.Chem.Lett.	2009	19	1623	1627
3G01	19299505	Structure of GrC mutant E192R/E193G	2009-01-27	2009-03-17	Kaiserman, D.,Buckle, A.M.,Van Damme, P.,Irving, J.A.,Law, R.H.P.,Matthews, A.Y.,Bashtannyk-Puhalovich, T.,Langendorf, C.,Thompson, P.,Vandekerckhove, J.,Gevaert, K.,Whisstock, J.C.,Bird, P.I.	Structure of granzyme C reveals an unusual mechanism of protease autoinhibition	Proc.Natl.Acad.Sci.USA	2009	106	5587	5592
3EQQ	19153463	Apo Toluene 2,3-Dioxygenase	2008-10-01	2009-03-17	Friemann, R.,Lee, K.,Brown, E.N.,Gibson, D.T.,Eklund, H.,Ramaswamy, S.	Structures of the multicomponent Rieske non-heme iron toluene 2,3-dioxygenase enzyme system	Acta Crystallogr.,Sect.D	2009	65	24	33
3FZP	19244237	Crystal structure of PYK2 complexed with ATPgS	2009-01-26	2009-03-31	Han, S.,Mistry, A.,Chang, J.S.,Cunningham, D.,Griffor, M.,Bonnette, P.C.,Wang, H.,Chrunyk, B.A.,Aspnes, G.E.,Walker, D.P.,Brosius, A.D.,Buckbinder, L.	Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.	J.Biol.Chem.	2009	284	13193	13201
3FZR	19244237	Crystal structure of PYK2 complexed with PF-431396	2009-01-26	2009-03-31	Han, S.,Mistry, A.,Chang, J.S.,Cunningham, D.,Griffor, M.,Bonnette, P.C.,Wang, H.,Chrunyk, B.A.,Aspnes, G.E.,Walker, D.P.,Brosius, A.D.,Buckbinder, L.	Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.	J.Biol.Chem.	2009	284	13193	13201
3FZS	19244237	Crystal Structure of PYK2 complexed with BIRB796	2009-01-26	2009-03-31	Han, S.,Mistry, A.,Chang, J.S.,Cunningham, D.,Griffor, M.,Bonnette, P.C.,Wang, H.,Chrunyk, B.A.,Aspnes, G.E.,Walker, D.P.,Brosius, A.D.,Buckbinder, L.	Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.	J.Biol.Chem.	2009	284	13193	13201
3F82	19260711	Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with N-(4-(2-amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide	2008-11-11	2009-03-31	Schroeder, G.M.,An, Y.,Cai, Z.W.,Chen, X.T.,Clark, C.,Cornelius, L.A.,Dai, J.,Gullo-Brown, J.,Gupta, A.,Henley, B.,Hunt, J.T.,Jeyaseelan, R.,Kamath, A.,Kim, K.,Lippy, J.,Lombardo, L.J.,Manne, V.,Oppenheimer, S.,Sack, J.S.,Schmidt, R.J.,Shen, G.,Stefanski, K.,Tokarski, J.S.,Trainor, G.L.,Wautlet, B.S.,Wei, D.,Williams, D.K.,Zhang, Y.,Zhang, Y.,Fargnoli, J.,Borzilleri, R.M.	Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily	J.Med.Chem.	2009	52	1251	1254
3FZT	19244237	Crystal structure of PYK2 complexed with PF-4618433	2009-01-26	2009-03-31	Han, S.,Mistry, A.,Chang, J.S.,Cunningham, D.,Griffor, M.,Bonnette, P.C.,Wang, H.,Chrunyk, B.A.,Aspnes, G.E.,Walker, D.P.,Brosius, A.D.,Buckbinder, L.	Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.	J.Biol.Chem.	2009	284	13193	13201
3FZO	19244237	Crystal Structure of PYK2-Apo, Proline-rich Tyrosine Kinase	2009-01-26	2009-03-31	Han, S.,Mistry, A.,Chang, J.S.,Cunningham, D.,Griffor, M.,Bonnette, P.C.,Wang, H.,Chrunyk, B.A.,Aspnes, G.E.,Walker, D.P.,Brosius, A.D.,Buckbinder, L.	Structural characterization of proline-rich tyrosine kinase 2 (PYK2) reveals a unique (DFG-out) conformation and enables inhibitor design.	J.Biol.Chem.	2009	284	13193	13201
3FYK	19616942	Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2)	2009-01-22	2009-04-07	Anderson, D.R.,Meyers, M.J.,Kurumbail, R.G.,Caspers, N.,Poda, G.I.,Long, S.A.,Pierce, B.S.,Mahoney, M.W.,Mourey, R.J.,Parikh, M.D.	Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.	Bioorg.Med.Chem.Lett.	2009	19	4882	4884
3FYJ	19616942	Crystal structure of an optimzied benzothiophene inhibitor bound to MAPKAP Kinase-2 (MK-2)	2009-01-22	2009-04-07	Anderson, D.R.,Meyers, M.J.,Kurumbail, R.G.,Caspers, N.,Poda, G.I.,Long, S.A.,Pierce, B.S.,Mahoney, M.W.,Mourey, R.J.,Parikh, M.D.	Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.	Bioorg.Med.Chem.Lett.	2009	19	4882	4884
2W3K	19231206	Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 1	2008-11-12	2009-04-07	Van Huis, C.A.,Casimiro-Garcia, A.,Bigge, C.F.,Cody, W.L.,Dudley, D.A.,Filipski, K.J.,Heemstra, R.J.,Kohrt, J.T.,Leadley, R.J.J.,Narasimhan, L.S.,Mcclanahan, T.,Mochalkin, I.,Pamment, M.,Peterson, J.T.,Sahasrabudhe, V.,Schaum, R.P.,Edmunds, J.J.	Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.	Bioorg.Med.Chem.	2009	17	2501	0
2W3I	19231206	Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2	2008-11-12	2009-04-07	Van Huis, C.A.,Casimiro-Garcia, A.,Bigge, C.F.,Cody, W.L.,Dudley, D.A.,Filipski, K.J.,Heemstra, R.J.,Kohrt, J.T.,Leadley, R.J.J.,Narasimhan, L.S.,Mcclanahan, T.,Mochalkin, I.,Pamment, M.,Peterson, J.T.,Sahasrabudhe, V.,Schaum, R.P.,Edmunds, J.J.	Exploration of 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamides as Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action.	Bioorg.Med.Chem.	2009	17	2501	0
3GXL	19285388	ALK-5 kinase complex with GW857175	2009-04-02	2009-04-21	Gellibert, F.,Fouchet, M.-H.,Nguyen, V.-L.,Wang, R.,Krysa, G.,de Gouville, A.-C.,Huet, S.,Dodic, N.	Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors	Bioorg.Med.Chem.Lett.	2009	19	2277	2281
3DD1	19138846	Crystal structure of glycogen phophorylase complexed with an anthranilimide based inhibitor GSK254	2008-06-04	2009-04-21	Thomson, S.A.,Banker, P.,Bickett, D.M.,Boucheron, J.A.,Carter, H.L.,Clancy, D.C.,Cooper, J.P.,Dickerson, S.H.,Garrido, D.M.,Nolte, R.T.,Peat, A.J.,Sheckler, L.R.,Sparks, S.M.,Tavares, F.X.,Wang, L.,Wang, T.Y.,Weiel, J.E.	Anthranilimide based glycogen phosphorylase inhibitors for the treatment of type 2 diabetes. Part 3: X-ray crystallographic characterization, core and urea optimization and in vivo efficacy.	Bioorg.Med.Chem.Lett.	2009	19	1177	1182
3G6A	19361524	Crystal structure of anti-IL-13 antibody CNTO607	2009-02-06	2009-04-28	Teplyakov, A.,Obmolova, G.,Wu, S.J.,Luo, J.,Kang, J.,O'Neil, K.,Gilliland, G.L.	Epitope mapping of anti-interleukin-13 neutralizing antibody CNTO607.	J.Mol.Biol.	2009	389	115	123
3H7T	19427318	Crystal structure of scabies mite inactivated protease paralogue S-D1 (SMIPP-S-D1)	2009-04-28	2009-05-12	Fischer, K.,Langendorf, C.G.,Irving, J.A.,Reynolds, S.,Willis, C.,Beckham, S.,Law, R.H.,Yang, S.,Bashtannyk-Puhalovich, T.A.,McGowan, S.,Whisstock, J.C.,Pike, R.N.,Kemp, D.J.,Buckle, A.M.	Structural mechanisms of inactivation in scabies mite serine protease paralogues.	J.Mol.Biol.	2009	390	635	645
3H7O	19427318	Crystal structure of scabies mite inactivated protease paralogue S-I1 (SMIPP-S-I1)	2009-04-28	2009-05-12	Fischer, K.,Langendorf, C.G.,Irving, J.A.,Reynolds, S.,Willis, C.,Beckham, S.,Law, R.H.,Yang, S.,Bashtannyk-Puhalovich, T.A.,McGowan, S.,Whisstock, J.C.,Pike, R.N.,Kemp, D.J.,Buckle, A.M.	Structural mechanisms of inactivation in scabies mite serine protease paralogues.	J.Mol.Biol.	2009	390	635	645
3CXN	20635345	Structure of the Urease Accessory Protein UreF from Helicobacter pylori	2008-04-24	2009-05-12	Lam, R.,Romanov, V.,Johns, K.,Battaile, K.P.,Wu-Brown, J.,Guthrie, J.L.,Hausinger, R.P.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of a truncated urease accessory protein UreF from Helicobacter pylori.	Proteins	2010	78	2839	2848
3G6Y	19368886	Ternary complex of DNA Polymerase iota:DNA:dTTP with an abasic site at the templating position	2009-02-09	2009-05-12	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	DNA Synthesis across an Abasic Lesion by Human DNA Polymerase iota	Structure	2009	17	530	537
3G6X	19368886	Ternary complex of DNA Polymerase iota:DNA:dGTP with an abasic site at the templating position	2009-02-09	2009-05-12	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	DNA Synthesis across an Abasic Lesion by Human DNA Polymerase iota.	Structure	2009	17	530	537
3G6V	19368886	DNA synthesis across an abasic lesion by human DNA polymerase-iota	2009-02-09	2009-05-12	Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	DNA Synthesis across an Abasic Lesion by Human DNA Polymerase iota	Structure	2009	17	530	537
2W6P	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with 5-Methyl-6-phenyl-quinazoline-2,4-diamine	2008-12-18	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
2W6O	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with 4-Amino-7,7-dimethyl-7,8-dihydro-quinazolinone fragment	2008-12-18	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
3HBB	19564691	Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate	2009-05-04	2009-05-19	Senkovich, O.,Schormann, N.,Chattopadhyay, D.	Structures of dihydrofolate reductase-thymidylate synthase of Trypanosoma cruzi in the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate.	Acta Crystallogr.,Sect.D	2009	65	704	716
2W6N	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole fragment series	2008-12-18	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
2W6M	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole fragment series	2008-12-18	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
2W6Q	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with the triazine-2,4-diamine fragment	2008-12-18	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
2W70	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with the amino-thiazole-pyrimidine fragment	2008-12-19	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
2W6Z	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with the 3-(3-Methyl-but-2-enyl)-3H-purin-6-ylamine fragment	2008-12-19	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
2W71	19413326	Crystal structure of Biotin carboxylase from E. coli in complex with the imidazole-pyrimidine inhibitor	2008-12-19	2009-05-19	Mochalkin, I.,Miller, J.R.,Narasimhan, L.S.,Thanabal, V.,Erdman, P.,Cox, P.,Prasad, J.V.,Lightle, S.,Huband, M.,Stover, K.	Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches.	Acs Chem.Biol.	2009	4	473	0
3ETA	19394223	Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor	2008-10-07	2009-05-26	Patnaik, S.,Stevens, K.L.,Gerding, R.,Deanda, F.,Shotwell, J.B.,Tang, J.,Hamajima, T.,Nakamura, H.,Leesnitzer, M.A.,Hassell, A.M.,Shewchuck, L.M.,Kumar, R.,Lei, H.,Chamberlain, S.D.	Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.	Bioorg.Med.Chem.Lett.	2009	19	3136	3140
3GGA	19323562	HIV Protease inhibitors with pseudo-symmetric cores	2009-02-27	2009-05-26	Degoey, D.A.,Grampovnik, D.J.,Flentge, C.A.,Flosi, W.J.,Chen, H.J.,Yeung, C.M.,Randolph, J.T.,Klein, L.L.,Dekhtyar, T.,Colletti, L.,Marsh, K.C.,Stoll, V.,Mamo, M.,Morfitt, D.C.,Nguyen, B.,Schmidt, J.M.,Swanson, S.J.,Mo, H.,Kati, W.M.,Molla, A.,Kempf, D.J.	2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus  protease inhibitors (A-792611 and A-790742) with potential for convenient  dosing and reduced side effects.	J.Med.Chem.	2009	52	2571	2586
3GGV	19323562	HIV Protease, pseudo-symmetric inhibitors	2009-03-02	2009-05-26	Degoey, D.A.,Grampovnik, D.J.,Flentge, C.A.,Flosi, W.J.,Chen, H.J.,Yeung, C.M.,Randolph, J.T.,Klein, L.L.,Dekhtyar, T.,Colletti, L.,Marsh, K.C.,Stoll, V.,Mamo, M.,Morfitt, D.C.,Nguyen, B.,Schmidt, J.M.,Swanson, S.J.,Mo, H.,Kati, W.M.,Molla, A.,Kempf, D.J.	2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus  protease inhibitors (A-792611 and A-790742) with potential for convenient  dosing and reduced side effects.	J.Med.Chem.	2009	52	2571	2586
3GGX	19323562	HIV Protease, pseudo-symmetric inhibitors	2009-03-02	2009-05-26	Degoey, D.A.,Grampovnik, D.J.,Flentge, C.A.,Flosi, W.J.,Chen, H.J.,Yeung, C.M.,Randolph, J.T.,Klein, L.L.,Dekhtyar, T.,Colletti, L.,Marsh, K.C.,Stoll, V.,Mamo, M.,Morfitt, D.C.,Nguyen, B.,Schmidt, J.M.,Swanson, S.J.,Mo, H.,Kati, W.M.,Molla, A.,Kempf, D.J.	2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus  protease inhibitors (A-792611 and A-790742) with potential for convenient  dosing and reduced side effects.	J.Med.Chem.	2009	52	2571	2586
3D7R		Crystal structure of a putative esterase from Staphylococcus aureus	2008-05-21	2009-06-09	Battaile, K.P.,Lam, R.,Chan, T.,Romanov, V.,Lam, K.,Soloveychik, M.,Wu-Brown, J.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of a putative esterase from Staphylococcus aureus	To be Published	0	0	0	0
3DY7	19019675	X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) in a complex with ligand and MgATP	2008-07-25	2009-06-16	Tecle, H.,Shao, J.,Li, Y.,Kothe, M.,Kazmirski, S.,Penzotti, J.,Ding, Y.H.,Ohren, J.,Moshinsky, D.,Coli, R.,Jhawar, N.,Bora, E.,Jacques-O'Hagan, S.,Wu, J.	Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?	Bioorg.Med.Chem.Lett.	2009	19	226	229
3HMM	19285388	Structure of Alk5 + GW855857	2009-05-29	2009-06-23	Gellibert, F.,Fouchet, M.-H.,Nguyen, V.-L.,Wang, R.,Krysa, G.,de Gouville, A.-C.,Huet, S.,Dodic, N.	Design of novel quinazoline derivatives and related analogues as potent and selective ALK5 inhibitors	Bioorg.Med.Chem.Lett.	2009	19	2277	2281
3G3E	19438227	Crystal structure of human D-amino acid oxidase in complex with hydroxyquinolin-2(1H)	2009-02-02	2009-06-23	Duplantier, A.J.,Becker, S.L.,Bohanon, M.J.,Borzilleri, K.A.,Chrunyk, B.A.,Downs, J.T.,Hu, L.Y.,El-Kattan, A.,James, L.C.,Liu, S.,Lu, J.,Maklad, N.,Mansour, M.N.,Mente, S.,Piotrowski, M.A.,Sakya, S.M.,Sheehan, S.,Steyn, S.J.,Strick, C.A.,Williams, V.A.,Zhang, L.	Discovery, SAR, and pharmacokinetics of a novel 3-Hydroxyquinolin-2(1H)-one series of potent D-amino acid oxidase (DAAO) inhibitors	J.Med.Chem.	2009	52	3576	3585
3F8S	19275964	Crystal structure of dipeptidyl peptidase IV in complex with inhibitor	2008-11-13	2009-06-23	Ammirati, M.J.,Andrews, K.M.,Boyer, D.D.,Brodeur, A.M.,Danley, D.E.,Doran, S.D.,Hulin, B.,Liu, S.,McPherson, R.K.,Orena, S.J.,Parker, J.C.,Polivkova, J.,Qiu, X.,Soglia, C.B.,Treadway, J.L.,VanVolkenburg, M.A.,Wilder, D.C.,Piotrowski, D.W.	(3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipeptidyl peptidase IV inhibitor.	Bioorg.Med.Chem.Lett.	2009	19	1991	1995
2VXU	19553661	Crystal structure of murine reference antibody 125-2H Fab fragment	2008-07-10	2009-06-23	Argiriadi, M.A.,Xiang, T.,Wu, C.,Ghayur, T.,Borhani, D.W.	Unusual Water-Mediated Antigenic Recognition of the Proinflammatory Cytokine Interleukin-18.	J.Biol.Chem.	2009	284	24478	0
3HDN	19497745	Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 2	2009-05-07	2009-06-30	Hammond, M.,Washburn, D.G.,Hoang, H.T.,Manns, S.,Frazee, J.S.,Nakamura, H.,Patterson, J.R.,Trizna, W.,Wu, C.,Azzarano, L.M.,Nagilla, R.,Nord, M.,Trejo, R.,Head, M.S.,Zhao, B.,Smallwood, A.M.,Hightower, K.,Laping, N.J.,Schnackenberg, C.G.,Thompson, S.K.	Design and synthesis of orally bioavailable serum and glucocorticoid-regulated kinase 1 (SGK1) inhibitors.	Bioorg.Med.Chem.Lett.	2009	19	4441	4445
3HDM	19497745	Crystal structure of serum and glucocorticoid-regulated kinase 1 in complex with compound 1	2009-05-07	2009-06-30	Hammond, M.,Washburn, D.G.,Hoang, H.T.,Manns, S.,Frazee, J.S.,Nakamura, H.,Patterson, J.R.,Trizna, W.,Wu, C.,Azzarano, L.M.,Nagilla, R.,Nord, M.,Trejo, R.,Head, M.S.,Zhao, B.,Smallwood, A.M.,Hightower, K.,Laping, N.J.,Schnackenberg, C.G.,Thompson, S.K.	Design and synthesis of orally bioavailable serum and glucocorticoid-regulated kinase 1 (SGK1) inhibitors.	Bioorg.Med.Chem.Lett.	2009	19	4441	4445
3HYG	19586907	Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound	2009-06-22	2009-07-07	Tortorella, M.D.,Tomasselli, A.G.,Mathis, K.J.,Schnute, M.E.,Woodard, S.S.,Munie, G.,Williams, J.M.,Caspers, N.,Wittwer, A.J.,Malfait, A.M.,Shieh, H.S.	Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors	J.Biol.Chem.	2009	284	24185	24191
3HY7	19586907	Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with Marimastat	2009-06-22	2009-07-07	Tortorella, M.D.,Tomasselli, A.G.,Mathis, K.J.,Schnute, M.E.,Woodard, S.S.,Munie, G.,Williams, J.M.,Caspers, N.,Wittwer, A.J.,Malfait, A.M.,Shieh, H.S.	Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors	J.Biol.Chem.	2009	284	24185	24191
3GD2	19410460	isoxazole ligand bound to farnesoid X receptor (FXR)	2009-02-23	2009-07-07	Bass, J.Y.,Caldwell, R.D.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,Parks, D.J.,Todd, D.,Williams, S.P.,Wisely, G.B.	Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064.	Bioorg.Med.Chem.Lett.	2009	19	2969	2973
3HY9	19586907	Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with an Amino-2-indanol compound	2009-06-22	2009-07-07	Tortorella, M.D.,Tomasselli, A.G.,Mathis, K.J.,Schnute, M.E.,Woodard, S.S.,Munie, G.,Williams, J.M.,Caspers, N.,Wittwer, A.J.,Malfait, A.M.,Shieh, H.S.	Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors	J.Biol.Chem.	2009	284	24185	24191
3F36	19605349	Apoferritin: complex with 2-isopropylphenol	2008-10-30	2009-07-14	Vedula, L.S.,Brannigan, G.,Economou, N.J.,Xi, J.,Hall, M.A.,Liu, R.,Rossi, M.J.,Dailey, W.P.,Grasty, K.C.,Klein, M.L.,Eckenhoff, R.G.,Loll, P.J.	A unitary anesthetic binding site at high resolution.	J.Biol.Chem.	2009	284	24176	24184
3F35	19605349	Apoferritin: complex with 2,6-diethylphenol	2008-10-30	2009-07-14	Vedula, L.S.,Brannigan, G.,Economou, N.J.,Xi, J.,Hall, M.A.,Liu, R.,Rossi, M.J.,Dailey, W.P.,Grasty, K.C.,Klein, M.L.,Eckenhoff, R.G.,Loll, P.J.	A unitary anesthetic binding site at high resolution.	J.Biol.Chem.	2009	284	24176	24184
3HLL	19496616	Crystal Structure of Human p38alpha complexed with PH-797804	2009-05-27	2009-07-14	Xing, L.,Shieh, H.S.,Selness, S.R.,Devraj, R.V.,Walker, J.K.,Devadas, B.,Hope, H.R.,Compton, R.P.,Schindler, J.F.,Hirsch, J.L.,Benson, A.G.,Kurumbail, R.G.,Stegeman, R.A.,Williams, J.M.,Broadus, R.M.,Walden, Z.,Monahan, J.B.	Structural bioinformatics-based prediction of exceptional selectivity of p38 MAP kinase inhibitor PH-797804.	Biochemistry	2009	48	6402	6411
3HC6	19586769	FXR with SRC1 and GSK088	2009-05-05	2009-07-21	Akwabi-Ameyaw, A.,Bass, J.Y.,Caldwell, R.D.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,Navas, F.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Bruce Wisely, G.	FXR agonist activity of conformationally constrained analogs of GW 4064.	Bioorg.Med.Chem.Lett.	2009	19	4733	4739
3HC5	19586769	FXR with SRC1 and GSK826	2009-05-05	2009-07-21	Akwabi-Ameyaw, A.,Bass, J.Y.,Caldwell, R.D.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,Navas, F.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Bruce Wisely, G.	FXR agonist activity of conformationally constrained analogs of GW 4064.	Bioorg.Med.Chem.Lett.	2009	19	4733	4739
3H40	19604477	Binary complex of human DNA polymerase iota with template U/T	2009-04-17	2009-07-21	Jain, R.,Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Replication across template T/U by human DNA polymerase-iota.	Structure	2009	17	974	980
3HAB	19539471	The structure of DPP4 in complex with piperidine fused benzimidazole 25	2009-05-01	2009-07-21	Edmondson, S.D.,Mastracchio, A.,Cox, J.M.,Eiermann, G.J.,He, H.,Lyons, K.A.,Patel, R.A.,Patel, S.B.,Petrov, A.,Scapin, G.,Wu, J.K.,Xu, S.,Zhu, B.,Thornberry, N.A.,Roy, R.S.,Weber, A.E.	Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors	Bioorg.Med.Chem.Lett.	2009	19	4097	4101
3H4B	19604477	Ternary complex of human DNA polymerase iota with template U/T and incoming dATP	2009-04-18	2009-07-21	Jain, R.,Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Replication across template T/U by human DNA polymerase-iota.	Structure	2009	17	974	980
3H4D	19604477	Ternary complex of human DNA polymerase iota with template U/T and incoming dGTP	2009-04-18	2009-07-21	Jain, R.,Nair, D.T.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Replication across template T/U by human DNA polymerase-iota.	Structure	2009	17	974	980
3GC7	19622861	The structure of p38alpha in complex with a dihydroquinazolinone	2009-02-21	2009-07-21	Patel, S.B.,Cameron, P.M.,O'Keefe, S.J.,Frantz-Wattley, B.,Thompson, J.,O'Neill, E.A.,Tennis, T.,Liu, L.,Becker, J.W.,Scapin, G.	The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.	Acta Crystallogr.,Sect.D	2009	65	777	785
3GC8	19622861	The structure of p38beta C162S in complex with a dihydroquinazolinone	2009-02-21	2009-07-21	Patel, S.B.,Cameron, P.M.,O'Keefe, S.J.,Frantz-Wattley, B.,Thompson, J.,O'Neill, E.A.,Tennis, T.,Liu, L.,Becker, J.W.,Scapin, G.	The three-dimensional structure of MAP kinase p38beta: different features of the ATP-binding site in p38beta compared with p38alpha.	Acta Crystallogr.,Sect.D	2009	65	777	785
3EN0	19591842	The Structure of Cyanophycinase	2008-09-25	2009-07-28	Law, A.M.,Lai, S.W.,Tavares, J.,Kimber, M.S.	The structural basis of beta-peptide-specific cleavage by the serine protease cyanophycinase.	J.Mol.Biol.	2009	392	393	404
3HA8	19648931	THE COMPLEX STRUCTURE OF THE MAP KINASE P38/Compound 14b	2009-05-01	2009-08-04	Clark, M.A.,Acharya, R.A.,Arico-Muendel, C.C.,Belyanskaya, S.L.,Benjamin, D.R.,Carlson, N.R.,Centrella, P.A.,Chiu, C.H.,Creaser, S.P.,Cuozzo, J.W.,Davie, C.P.,Ding, Y.,Franklin, G.J.,Franzen, K.D.,Gefter, M.L.,Hale, S.P.,Hansen, N.J.,Israel, D.I.,Jiang, J.,Kavarana, M.J.,Kelley, M.S.,Kollmann, C.S.,Li, F.,Lind, K.,Mataruse, S.,Medeiros, P.F.,Messer, J.A.,Myers, P.,O'Keefe, H.,Oliff, M.C.,Rise, C.E.,Satz, A.L.,Skinner, S.R.,Svendsen, J.L.,Tang, L.,van Vloten, K.,Wagner, R.W.,Yao, G.,Zhao, B.,Morgan, B.A.	Design, synthesis and selection of DNA-encoded small-molecule libraries.	Nat.Chem.Biol.	2009	5	647	654
3HA6	19648931	Crystal structure of aurora A in complex with TPX2 and compound 10	2009-05-01	2009-08-04	Clark, M.A.,Acharya, R.A.,Arico-Muendel, C.C.,Belyanskaya, S.L.,Benjamin, D.R.,Carlson, N.R.,Centrella, P.A.,Chiu, C.H.,Creaser, S.P.,Cuozzo, J.W.,Davie, C.P.,Ding, Y.,Franklin, G.J.,Franzen, K.D.,Gefter, M.L.,Hale, S.P.,Hansen, N.J.,Israel, D.I.,Jiang, J.,Kavarana, M.J.,Kelley, M.S.,Kollmann, C.S.,Li, F.,Lind, K.,Mataruse, S.,Medeiros, P.F.,Messer, J.A.,Myers, P.,O'Keefe, H.,Oliff, M.C.,Rise, C.E.,Satz, A.L.,Skinner, S.R.,Svendsen, J.L.,Tang, L.,van Vloten, K.,Wagner, R.W.,Yao, G.,Zhao, B.,Morgan, B.A.	Design, synthesis and selection of DNA-encoded small-molecule libraries.	Nat.Chem.Biol.	2009	5	647	654
3E2I		Crystal structure of Thymidine Kinase from S. aureus	2008-08-05	2009-08-11	Lam, R.,Johns, K.,Battaile, K.P.,Romanov, V.,Lam, K.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of Thymidine Kinase from S. aureus	To be Published	0	0	0	0
3I0S	19631528	crystal structure of HIV reverse transcriptase in complex with inhibitor 7	2009-06-25	2009-08-25	Su, D.S.,Lim, J.J.,Tinney, E.,Wan, B.L.,Young, M.B.,Anderson, K.D.,Rudd, D.,Munshi, V.,Bahnck, C.,Felock, P.J.,Lu, M.,Lai, M.T.,Touch, S.,Moyer, G.,Distefano, D.J.,Flynn, J.A.,Liang, Y.,Sanchez, R.,Prasad, S.,Yan, Y.,Perlow-Poehnelt, R.,Torrent, M.,Miller, M.,Vacca, J.P.,Williams, T.M.,Anthony, N.J.	Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.	Bioorg.Med.Chem.Lett.	2009	19	5119	5123
3I0R	19631528	crystal structure of HIV reverse transcriptase in complex with inhibitor 3	2009-06-25	2009-08-25	Su, D.S.,Lim, J.J.,Tinney, E.,Wan, B.L.,Young, M.B.,Anderson, K.D.,Rudd, D.,Munshi, V.,Bahnck, C.,Felock, P.J.,Lu, M.,Lai, M.T.,Touch, S.,Moyer, G.,Distefano, D.J.,Flynn, J.A.,Liang, Y.,Sanchez, R.,Prasad, S.,Yan, Y.,Perlow-Poehnelt, R.,Torrent, M.,Miller, M.,Vacca, J.P.,Williams, T.M.,Anthony, N.J.	Substituted tetrahydroquinolines as potent allosteric inhibitors of reverse transcriptase and its key mutants.	Bioorg.Med.Chem.Lett.	2009	19	5119	5123
3IAY	19718023	Ternary complex of DNA polymerase delta	2009-07-15	2009-09-22	Swan, M.K.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Structural basis of high-fidelity DNA synthesis by yeast DNA polymerase delta	Nat.Struct.Mol.Biol.	2009	16	979	986
3HP2	19751974	Crystal Structure of Human p38alpha complexed with a pyridinone compound	2009-06-03	2009-09-29	Selness, S.R.,Devraj, R.V.,Monahan, J.B.,Boehm, T.L.,Walker, J.K.,Devadas, B.,Durley, R.C.,Kurumbail, R.,Shieh, H.,Xing, L.,Hepperle, M.,Rucker, P.V.,Jerome, K.D.,Benson, A.G.,Marrufo, L.D.,Madsen, H.M.,Hitchcock, J.,Owen, T.J.,Christie, L.,Promo, M.A.,Hickory, B.S.,Alvira, E.,Naing, W.,Blevis-Bal, R.	Discovery of N-substituted pyridinones as potent and selective inhibitors of p38 kinase.	Bioorg.Med.Chem.Lett.	2009	19	5851	5856
3I84	19768682	The Crystal Structure of Human EMMPRIN N-terminal Domain 1 in P6(1)22 space group	2009-07-09	2009-10-06	Luo, J.,Teplyakov, A.,Obmolova, G.,Malia, T.,Wu, S.J.,Beil, E.,Baker, A.,Swencki-Underwood, B.,Zhao, Y.,Sprenkle, J.,Dixon, K.,Sweet, R.,Gilliland, G.L.	Structure of the EMMPRIN N-terminal domain 1: Dimerization via beta-strand swapping.	Proteins	2009	77	1009	1014
3IA6	19783444	X-ray Crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a PPAR gamma/alpha dual agonist	2009-07-13	2009-10-13	Casimiro-Garcia, A.,Bigge, C.F.,Davis, J.A.,Padalino, T.,Pulaski, J.,Ohren, J.F.,McConnell, P.,Kane, C.D.,Royer, L.J.,Stevens, K.A.,Auerbach, B.,Collard, W.,McGregor, C.,Song, K.	Synthesis and evaluation of novel alpha-heteroaryl-phenylpropanoic acid derivatives as PPARalpha/gamma dual agonists.	Bioorg.Med.Chem.	2009	17	7113	7125
3JWQ	19798052	Crystal structure of chimeric PDE5/PDE6 catalytic domain complexed with sildenafil	2009-09-18	2009-10-13	Barren, B.,Gakhar, L.,Muradov, H.,Boyd, K.K.,Ramaswamy, S.,Artemyev, N.O.	Structural basis of phosphodiesterase 6 inhibition by the C-terminal region of the gamma-subunit	Embo J.	2009	28	3613	3622
3JYU		Crystal structure of the N-terminal domains of the ubiquitin specific peptidase 4 (USP4)	2009-09-22	2009-10-20	Bacik, J.P.,Avvakumov, G.,Walker, J.R.,Xue, S.,Dhe-Paganon, S.	Crystal structure of the N-terminal domains of the ubiquitin specific peptidase 4 (USP4)	To be Published	0	0	0	0
3ITM	19828435	Catalytic domain of hPDE2A	2009-08-28	2009-10-27	Pandit, J.,Forman, M.D.,Fennell, K.F.,Dillman, K.S.,Menniti, F.S.	Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct.	Proc.Natl.Acad.Sci.USA	2009	106	18225	18230
3K23	19822747	Glucocorticoid Receptor with Bound D-prolinamide 11	2009-09-29	2009-10-27	Biggadike, K.,Bledsoe, R.K.,Coe, D.M.,Cooper, T.W.,House, D.,Iannone, M.A.,Macdonald, S.J.,Madauss, K.P.,McLay, I.M.,Shipley, T.J.,Taylor, S.J.,Tran, T.B.,Uings, I.J.,Weller, V.,Williams, S.P.	Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor.	Proc.Natl.Acad.Sci.USA	2009	106	18114	18119
3A60	19864428	Crystal structure of unphosphorylated p70S6K1 (Form I)	2009-08-17	2009-10-27	Sunami, T.,Byrne, N.,Diehl, R.E.,Funabashi, K.,Hall, D.L.,Ikuta, M.,Patel, S.B.,Shipman, J.M.,Smith, R.F.,Takahashi, I.,Zugay-Murphy, J.,Iwasawa, Y.,Lumb, K.J.,Munshi, S.K.,Sharma, S.	Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation.	J.Biol.Chem.	2010	285	4587	4594
3A61	19864428	Crystal structure of unphosphorylated p70S6K1 (Form II)	2009-08-18	2009-10-27	Sunami, T.,Byrne, N.,Diehl, R.E.,Funabashi, K.,Hall, D.L.,Ikuta, M.,Patel, S.B.,Shipman, J.M.,Smith, R.F.,Takahashi, I.,Zugay-Murphy, J.,Iwasawa, Y.,Lumb, K.J.,Munshi, S.K.,Sharma, S.	Structural basis of human p70 ribosomal S6 kinase-1 regulation by activation loop phosphorylation.	J.Biol.Chem.	2010	285	4587	4594
3JZI	19875284	Crystal structure of biotin carboxylase from E. Coli in complex with benzimidazole series	2009-09-23	2009-11-03	Cheng, C.C.,Shipps, G.W.,Yang, Z.,Sun, B.,Kawahata, N.,Soucy, K.A.,Soriano, A.,Orth, P.,Xiao, L.,Mann, P.,Black, T.	Discovery and optimization of antibacterial AccC inhibitors.	Bioorg.Med.Chem.Lett.	2009	19	6507	6514
2W0V		Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 1	2008-10-10	2009-11-17	Melnick, M.,Mochalkin, I.,Lightle, S.,Narasimhan, L.,Mcdowell, L.,Sarver, R.	Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae	To be Published	0	0	0	0
2W0W		Crystal structure of Glmu from Haemophilus influenzae in complex with quinazoline inhibitor 2	2008-10-10	2009-11-17	Melnick, M.,Mochalkin, I.,Lightle, S.,Narasimhan, L.,Mcdowell, L.,Sarver, R.	Discovery and Initial Sar of Quinazoline Inhibitors of Glmu from Haemophilus Influenzae	To be Published	0	0	0	0
3JVO	19895817	Crystal structure of bacteriophage HK97 gp6	2009-09-17	2009-11-24	Cardarelli, L.,Lam, R.,Tuite, A.,Baker, L.A.,Sadowski, P.D.,Radford, D.R.,Rubinstein, J.L.,Battaile, K.P.,Chirgadze, N.,Maxwell, K.L.,Davidson, A.R.	The crystal structure of bacteriophage HK97 gp6: defining a large family of head-tail connector proteins.	J.Mol.Biol.	2010	395	754	768
3K7R	19965379	Crystal structure of [TM][CuAtx1]3	2009-10-13	2009-11-24	Alvarez, H.M.,Xue, Y.,Robinson, C.D.,Canalizo-Hernandez, M.A.,Marvin, R.G.,Kelly, R.A.,Mondragon, A.,Penner-Hahn, J.E.,O'Halloran, T.V.	Tetrathiomolybdate inhibits copper trafficking proteins through metal cluster formation.	Science	2010	327	331	334
3HN3		Human beta-glucuronidase at 1.7 A resolution	2009-05-29	2009-12-01	Klei, H.E.,Ghosh, K.,Anumula, R.	Human beta-glucuronidasel at 1.7 A resolution	To be Published	0	0	0	0
3KBA	19926282	Progesterone receptor bound to sulfonamide pyrrolidine partial agonist	2009-10-20	2009-12-08	Kallander, L.S.,Washburn, D.G.,Hoang, T.H.,Frazee, J.S.,Stoy, P.,Johnson, L.,Lu, Q.,Hammond, M.,Barton, L.S.,Patterson, J.R.,Azzarano, L.M.,Nagilla, R.,Madauss, K.P.,Williams, S.P.,Stewart, E.L.,Duraiswami, C.,Grygielko, E.T.,Xu, X.,Laping, N.J.,Bray, J.D.,Thompson, S.K.	Improving the developability profile of pyrrolidine progesterone receptor partial agonists.	Bioorg.Med.Chem.Lett.	2010	20	371	374
3IFK	21609874	Crystal Structure Of Calcium-Saturated Calmodulin N-terminal Domain Fragment, Residues 1-90	2009-07-24	2009-12-15	O'Donnell, S.E.,Newman, R.A.,Witt, T.J.,Hultman, R.,Froehlig, J.R.,Christensen, A.P.,Shea, M.A.	Thermodynamics and conformational change governing domain-domain interactions of calmodulin.	Methods Enzymol.	2009	466	503	526
3JSN	19923722	Crystal structure of the adenylation domain of NAD+-dependent DNA ligase from Staphylococcus aureus	2009-09-10	2009-12-15	Han, S.,Chang, J.S.,Griffor, M.	Structure of the adenylation domain of NAD(+)-dependent DNA ligase from Staphylococcus aureus.	Acta Crystallogr.,Sect.F	2009	65	1078	1082
3JSL	19923722	Crystal structure of the adenylation domain of NAD+-dependent DNA ligase from Staphylococcus aureus	2009-09-10	2009-12-15	Han, S.,Chang, J.S.,Griffor, M.	Structure of the adenylation domain of NAD(+)-dependent DNA ligase from Staphylococcus aureus.	Acta Crystallogr.,Sect.F	2009	65	1078	1082
3KMC	20022498	Crystal structure of catalytic domain of TACE with tartrate-based inhibitor	2009-11-10	2009-12-22	Rosner, K.E.,Guo, Z.,Orth, P.,Shipps, G.W.,Belanger, D.B.,Chan, T.Y.,Curran, P.J.,Dai, C.,Deng, Y.,Girijavallabhan, V.M.,Hong, L.,Lavey, B.J.,Lee, J.F.,Li, D.,Liu, Z.,Popovici-Muller, J.,Ting, P.C.,Vaccaro, H.,Wang, L.,Wang, T.,Yu, W.,Zhou, G.,Niu, X.,Sun, J.,Kozlowski, J.A.,Lundell, D.J.,Madison, V.,McKittrick, B.,Piwinski, J.J.,Shih, N.Y.,Arshad Siddiqui, M.,Strickland, C.O.	The discovery of novel tartrate-based TNF-alpha converting enzyme (TACE) inhibitors.	Bioorg.Med.Chem.Lett.	2009	20	1189	1193
3KF7	19969459	Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound	2009-10-27	2009-12-29	Jerome, K.D.,Rucker, P.V.,Xing, L.,Shieh, H.S.,Baldus, J.E.,Selness, S.R.,Letavic, M.A.,Braganza, J.F.,McClure, K.F.	Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.	Bioorg.Med.Chem.Lett.	2010	20	469	473
3KUF		The Crystal Structure of the Tudor Domains from FXR1	2009-11-27	2010-01-05	Guo, Y.H.,Adams-Cioaba, M.,Bian, C.B.,Min, J.R.,Structural Genomics Consortium (SGC)	Crystal structure of the Tudor domains from Fragile X mental retardation syndrome-related protein 1	To be Published	0	0	0	0
2WZX	20044254	AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA)IN COMPLEX WITH compound M-02	2009-12-03	2010-01-12	Blizzard, T.A.,Chen, H.,Kim, S.,Wu, J.,Young, K.,Park, Y.,Ogawa, A.,Raghoobar, S.,Painter, R.E.,Hairston, N.,Lee, S.H.,Misura, A.,Felcetto, T.,Fitzgerald, P.M.D.,Sharma, N.,Lu, J.,Ha, S.,Hickey, E.,Hermes, J.,Hammond, M.L.	Side Chain Sar of Bicyclic Beta-Lactamase Inhibitors (Blis). 1. Discovery of a Class C Bli for Combination with Imipinem.	Bioorg.Med.Chem.Lett.	2010	20	918	0
2WZZ	20044254	AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA)IN COMPLEX WITH compound M-03	2009-12-03	2010-01-12	Blizzard, T.A.,Chen, H.,Kim, S.,Wu, J.,Young, K.,Park, Y.,Ogawa, A.,Raghoobar, S.,Painter, R.E.,Hairston, N.,Lee, S.H.,Misura, A.,Felcetto, T.,Fitzgerald, P.M.D.,Sharma, N.,Lu, J.,Ha, S.,Hickey, E.,Hermes, J.,Hammond, M.L.	Side Chain Sar of Bicyclic Beta-Lactamase Inhibitors (Blis). 1. Discovery of a Class C Bli for Combination with Imipinem.	Bioorg.Med.Chem.Lett.	2010	20	918	0
3KC3	19919896	MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine	2009-10-20	2010-01-12	Argiriadi, M.A.,Ericsson, A.M.,Harris, C.M.,Banach, D.L.,Borhani, D.W.,Calderwood, D.J.,Demers, M.D.,Dimauro, J.,Dixon, R.W.,Hardman, J.,Kwak, S.,Li, B.,Mankovich, J.A.,Marcotte, D.,Mullen, K.D.,Ni, B.,Pietras, M.,Sadhukhan, R.,Sousa, S.,Tomlinson, M.J.,Wang, L.,Xiang, T.,Talanian, R.V.	2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.	Bioorg.Med.Chem.Lett.	2010	20	330	333
3KMG		The X-ray Crystal Structure of PPAR-gamma in Complex with an Indole Derivative Modulator, GSK538, and an SRC-1 Peptide	2009-11-10	2010-01-12	Lamotte, Y.,Martres, P.,Faucher, N.,Laroze, A.,Grillot, D.,Ancellin, N.,Saintillan, Y.,Beneton, V.,Gampe, R.	Synthesis and biological activities of novel indole derivatives as potent and selective PPAR-gamma modulators	TO BE PUBLISHED	0	0	0	0
3KN2	20004570	HCV NS3 Protease Domain with ketoamide inhibitor	2009-11-11	2010-01-19	Nair, L.G.,Sannigrahi, M.,Bogen, S.,Pinto, P.,Chen, K.X.,Prongay, A.,Tong, X.,Cheng, K.C.,Girijavallabhan, V.,George Njoroge, F.	P4 capped amides and lactams as HCV NS3 protease inhibitors with improved potency and DMPK profile.	Bioorg.Med.Chem.Lett.	2010	20	567	570
3HO2	19581087	Structure of E.coli FabF(C163A) in complex with Platencin	2009-06-01	2010-02-09	Singh, S.B.,Ondeyka, J.G.,Herath, K.B.,Zhang, C.,Jayasuriya, H.,Zink, D.L.,Parthasarathy, G.,Becker, J.W.,Wang, J.,Soisson, S.M.	Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.	Bioorg.Med.Chem.Lett.	2009	19	4756	4759
3HNZ	19581087	Structure of E. coli FabF(C163A) in Complex with Platensimycin	2009-06-01	2010-02-09	Singh, S.B.,Ondeyka, J.G.,Herath, K.B.,Zhang, C.,Jayasuriya, H.,Zink, D.L.,Parthasarathy, G.,Becker, J.W.,Wang, J.,Soisson, S.M.	Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.	Bioorg.Med.Chem.Lett.	2009	19	4756	4759
3HO9	19581087	Structure of E.coli FabF(C163A) in complex with Platencin A1	2009-06-01	2010-02-09	Singh, S.B.,Ondeyka, J.G.,Herath, K.B.,Zhang, C.,Jayasuriya, H.,Zink, D.L.,Parthasarathy, G.,Becker, J.W.,Wang, J.,Soisson, S.M.	Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.	Bioorg.Med.Chem.Lett.	2009	19	4756	4759
3L5E	20043696	Structure of BACE Bound to SCH736062	2009-12-21	2010-02-16	Zhu, Z.,Sun, Z.Y.,Ye, Y.,Voigt, J.,Strickland, C.,Smith, E.M.,Cumming, J.,Wang, L.,Wong, J.,Wang, Y.S.,Wyss, D.F.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Parker, E.,McKittrick, B.A.,Stamford, A.,Czarniecki, M.,Greenlee, W.,Hunter, J.C.	Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation	J.Med.Chem.	2010	53	951	965
3L5D	20043696	Structure of BACE Bound to SCH723873	2009-12-21	2010-02-16	Zhu, Z.,Sun, Z.Y.,Ye, Y.,Voigt, J.,Strickland, C.,Smith, E.M.,Cumming, J.,Wang, L.,Wong, J.,Wang, Y.S.,Wyss, D.F.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Parker, E.,McKittrick, B.A.,Stamford, A.,Czarniecki, M.,Greenlee, W.,Hunter, J.C.	Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation	J.Med.Chem.	2010	53	951	965
3L5C	20043696	Structure of BACE Bound to SCH723871	2009-12-21	2010-02-16	Zhu, Z.,Sun, Z.Y.,Ye, Y.,Voigt, J.,Strickland, C.,Smith, E.M.,Cumming, J.,Wang, L.,Wong, J.,Wang, Y.S.,Wyss, D.F.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Parker, E.,McKittrick, B.A.,Stamford, A.,Czarniecki, M.,Greenlee, W.,Hunter, J.C.	Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation	J.Med.Chem.	2010	53	951	965
3G8O	19595590	Progesterone Receptor with bound Pyrrolidine 1	2009-02-12	2010-02-16	Thompson, S.K.,Washburn, D.G.,Frazee, J.S.,Madauss, K.P.,Hoang, T.H.,Lapinski, L.,Grygielko, E.T.,Glace, L.E.,Trizna, W.,Williams, S.P.,Duraiswami, C.,Bray, J.D.,Laping, N.J.	Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists.	Bioorg.Med.Chem.Lett.	2009	19	4777	4780
3L0T	20172725	Crystal structure of catalytic domain of TACE with hydantoin inhibitor	2009-12-10	2010-03-02	Yu, W.,Guo, Z.,Orth, P.,Madison, V.,Chen, L.,Dai, C.,Feltz, R.J.,Girijavallabhan, V.M.,Kim, S.H.,Kozlowski, J.A.,Lavey, B.J.,Li, D.,Lundell, D.,Niu, X.,Piwinski, J.J.,Popovici-Muller, J.,Rizvi, R.,Rosner, K.E.,Shankar, B.B.,Shih, N.Y.,Siddiqui, M.A.,Sun, J.,Tong, L.,Umland, S.,Wong, M.K.,Yang, D.Y.,Zhou, G.	Discovery and SAR of hydantoin TACE inhibitors.	Bioorg.Med.Chem.Lett.	2010	20	1877	1880
3HQ5	19595590	Progesterone Receptor bound to an Alkylpyrrolidine ligand.	2009-06-05	2010-03-02	Thompson, S.K.,Washburn, D.G.,Frazee, J.S.,Madauss, K.P.,Hoang, T.H.,Lapinski, L.,Grygielko, E.T.,Glace, L.E.,Trizna, W.,Williams, S.P.,Duraiswami, C.,Bray, J.D.,Laping, N.J.	Rational design of orally-active, pyrrolidine-based progesterone receptor partial agonists.	Bioorg.Med.Chem.Lett.	2009	19	4777	4780
3GJW	19553114	PARP complexed with A968427	2009-03-09	2010-03-09	Miyashiro, J.,Woods, K.W.,Park, C.H.,Liu, X.,Shi, Y.,Johnson, E.F.,Bouska, J.J.,Olson, A.M.,Luo, Y.,Fry, E.H.,Giranda, V.L.,Penning, T.D.	Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)	Bioorg.Med.Chem.Lett.	2009	19	4050	4054
3GN7		PARP complexed with A861696	2009-03-16	2010-03-16	Park, C.H.	PARP complexed with A861696	To be Published	0	0	0	0
3LPI	20347593	Structure of BACE Bound to SCH745132	2010-02-05	2010-04-14	Cumming, J.,Babu, S.,Huang, Y.,Carrol, C.,Chen, X.,Favreau, L.,Greenlee, W.,Guo, T.,Kennedy, M.,Kuvelkar, R.,Le, T.,Li, G.,McHugh, N.,Orth, P.,Ozgur, L.,Parker, E.,Saionz, K.,Stamford, A.,Strickland, C.,Tadesse, D.,Voigt, J.,Zhang, L.,Zhang, Q.	Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.	Bioorg.Med.Chem.Lett.	2010	20	2837	2842
3KDU	20218621	Crystal structure of peroxisome proliferator-activatedeceptor alpha (PPARalpha) complex with N-3-((2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl)methoxy)benzyl)-N-((4-methylphenoxy)carbonyl)glycine	2009-10-23	2010-04-28	Li, J.,Kennedy, L.J.,Shi, Y.,Tao, S.,Ye, X.Y.,Chen, S.Y.,Wang, Y.,Hernandez, A.S.,Wang, W.,Devasthale, P.V.,Chen, S.,Lai, Z.,Zhang, H.,Wu, S.,Smirk, R.A.,Bolton, S.A.,Ryono, D.E.,Zhang, H.,Lim, N.K.,Chen, B.C.,Locke, K.T.,O'Malley, K.M.,Zhang, L.,Srivastava, R.A.,Miao, B.,Meyers, D.S.,Monshizadegan, H.,Search, D.,Grimm, D.,Zhang, R.,Harrity, T.,Kunselman, L.K.,Cap, M.,Kadiyala, P.,Hosagrahara, V.,Zhang, L.,Xu, C.,Li, Y.X.,Muckelbauer, J.K.,Chang, C.,An, Y.,Krystek, S.R.,Blanar, M.A.,Zahler, R.,Mukherjee, R.,Cheng, P.T.,Tino, J.A.	Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (BMS-687453).	J.Med.Chem.	2010	53	2854	2864
3L8V	20382527	Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor C-MET in complex with a biarylamine based inhibitor	2010-01-04	2010-05-05	Williams, D.K.,Chen, X.T.,Tarby, C.,Kaltenbach, R.,Cai, Z.W.,Tokarski, J.S.,An, Y.,Sack, J.S.,Wautlet, B.,Gullo-Brown, J.,Henley, B.J.,Jeyaseelan, R.,Kellar, K.,Manne, V.,Trainor, G.L.,Lombardo, L.J.,Fargnoli, J.,Borzilleri, R.M.	Design, synthesis and structure-activity relationships of novel biarylamine-based Met kinase inhibitors.	Bioorg.Med.Chem.Lett.	2010	20	2998	3002
3H7I		Structure of the metal-free D132N T4 RNase H	2009-04-27	2010-05-12	Tomanicek, S.J.,Devos, J.M.,Mueser, T.C.	Additional Order Appears in the Absence of Metals in a FEN-1 protein: Structural Analysis of Magnesium Binding to Bacteriophage T4 RNaseH	To be Published	0	0	0	0
3HMX	20691190	Crystal structure of ustekinumab FAB/IL-12 complex	2009-05-29	2010-06-09	Luo, J.,Wu, S.J.,Lacy, E.R.,Orlovsky, Y.,Baker, A.,Teplyakov, A.,Obmolova, G.,Heavner, G.A.,Richter, H.T.,Benson, J.	Structural basis for the dual recognition of IL-12 and IL-23 by ustekinumab.	J.Mol.Biol.	2010	402	797	812
3KJS	20452776	Crystal Structure of T. cruzi DHFR-TS with 3 high affinity DHFR inhibitors: DQ1 inhibitor complex	2009-11-03	2010-06-09	Schormann, N.,Velu, S.E.,Murugesan, S.,Senkovich, O.,Walker, K.,Chenna, B.C.,Shinkre, B.,Desai, A.,Chattopadhyay, D.	Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase.	Bioorg.Med.Chem.	2010	18	4056	4066
3LP0	20484498	HIV-1 reverse transcriptase with inhibitor	2010-02-04	2010-06-09	Su, H.P.,Yan, Y.,Prasad, G.S.,Smith, R.F.,Daniels, C.L.,Abeywickrema, P.D.,Reid, J.C.,Loughran, H.M.,Kornienko, M.,Sharma, S.,Grobler, J.A.,Xu, B.,Sardana, V.,Allison, T.J.,Williams, P.D.,Darke, P.L.,Hazuda, D.J.,Munshi, S.	Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.	J.Virol.	2010	84	7625	7633
3LP1	20484498	HIV-1 reverse transcriptase with inhibitor	2010-02-04	2010-06-09	Su, H.P.,Yan, Y.,Prasad, G.S.,Smith, R.F.,Daniels, C.L.,Abeywickrema, P.D.,Reid, J.C.,Loughran, H.M.,Kornienko, M.,Sharma, S.,Grobler, J.A.,Xu, B.,Sardana, V.,Allison, T.J.,Williams, P.D.,Darke, P.L.,Hazuda, D.J.,Munshi, S.	Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.	J.Virol.	2010	84	7625	7633
3LP2	20484498	HIV-1 reverse transcriptase with inhibitor	2010-02-04	2010-06-09	Su, H.P.,Yan, Y.,Prasad, G.S.,Smith, R.F.,Daniels, C.L.,Abeywickrema, P.D.,Reid, J.C.,Loughran, H.M.,Kornienko, M.,Sharma, S.,Grobler, J.A.,Xu, B.,Sardana, V.,Allison, T.J.,Williams, P.D.,Darke, P.L.,Hazuda, D.J.,Munshi, S.	Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors.	J.Virol.	2010	84	7625	7633
3L3M	20337371	PARP complexed with A927929	2009-12-17	2010-06-23	Penning, T.D.,Zhu, G.D.,Gong, J.,Thomas, S.,Gandhi, V.B.,Liu, X.,Shi, Y.,Klinghofer, V.,Johnson, E.F.,Park, C.H.,Fry, E.H.,Donawho, C.K.,Frost, D.J.,Buchanan, F.G.,Bukofzer, G.T.,Rodriguez, L.E.,Bontcheva-Diaz, V.,Bouska, J.J.,Osterling, D.J.,Olson, A.M.,Marsh, K.C.,Luo, Y.,Giranda, V.L.	Optimization of phenyl-substituted benzimidazole carboxamide poly(ADP-ribose) polymerase inhibitors: identification of (S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a highly potent and efficacious inhibitor.	J.Med.Chem.	2010	53	3142	3153
3N00	20581824	Crystal Structure of a deletion mutant of human Reverba ligand binding domain bound with an NCoR ID1 peptide determined to 2.60A	2010-05-13	2010-06-30	Phelan, C.A.,Gampe, R.T.,Lambert, M.H.,Parks, D.J.,Montana, V.,Bynum, J.,Broderick, T.M.,Hu, X.,Williams, S.P.,Nolte, R.T.,Lazar, M.A.	Structure of Rev-erbalpha bound to N-CoR reveals a unique mechanism of nuclear receptor-co-repressor interaction.	Nat.Struct.Mol.Biol.	2010	17	808	814
3I8P	19581087	Crystal structure of E. coli FabF(C163A) in complex with Platensimycin A1	2009-07-09	2010-07-28	Singh, S.B.,Ondeyka, J.G.,Herath, K.B.,Zhang, C.,Jayasuriya, H.,Zink, D.L.,Parthasarathy, G.,Becker, J.W.,Wang, J.,Soisson, S.M.	Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.	Bioorg.Med.Chem.Lett.	2009	19	4756	4759
3LOA	20215440	Crystal Structure Analysis of the RNA construct with two adjacent ligand binding sites of helix h44 in 16S ribosomal RNA	2010-02-03	2010-08-04	Dibrov, S.M.,Parsons, J.,Hermann, T.	A model for the study of ligand binding to the ribosomal RNA helix h44.	Nucleic Acids Res.	2010	38	4458	4465
3KJN	20580860	Caspase 8 bound to a covalent inhibitor	2009-11-03	2010-08-11	Wang, Z.,Watt, W.,Brooks, N.A.,Harris, M.S.,Urban, J.,Boatman, D.,McMillan, M.,Kahn, M.,Heinrikson, R.L.,Finzel, B.C.,Wittwer, A.J.,Blinn, J.,Kamtekar, S.,Tomasselli, A.G.	Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.	Biochim.Biophys.Acta	2010	1804	1817	1831
3KJF	20580860	Caspase 3 Bound to a covalent inhibitor	2009-11-03	2010-08-11	Wang, Z.,Watt, W.,Brooks, N.A.,Harris, M.S.,Urban, J.,Boatman, D.,McMillan, M.,Kahn, M.,Heinrikson, R.L.,Finzel, B.C.,Wittwer, A.J.,Blinn, J.,Kamtekar, S.,Tomasselli, A.G.	Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.	Biochim.Biophys.Acta	2010	1804	1817	1831
3KJQ	20580860	Caspase 8 with covalent inhibitor	2009-11-03	2010-08-11	Wang, Z.,Watt, W.,Brooks, N.A.,Harris, M.S.,Urban, J.,Boatman, D.,McMillan, M.,Kahn, M.,Heinrikson, R.L.,Finzel, B.C.,Wittwer, A.J.,Blinn, J.,Kamtekar, S.,Tomasselli, A.G.	Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.	Biochim.Biophys.Acta	2010	1804	1817	1831
3K22	19822747	Glucocorticoid Receptor with Bound alaninamide 10 with TIF2 peptide	2009-09-29	2010-08-11	Biggadike, K.,Bledsoe, R.K.,Coe, D.M.,Cooper, T.W.,House, D.,Iannone, M.A.,Macdonald, S.J.,Madauss, K.P.,McLay, I.M.,Shipley, T.J.,Taylor, S.J.,Tran, T.B.,Uings, I.J.,Weller, V.,Williams, S.P.	Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor.	Proc.Natl.Acad.Sci.USA	2009	106	18114	18119
3NAA		Crystal structure of Fab15 Mut5	2010-06-01	2010-08-18	Luo, J.,Feng, Y.,Gilliland, G.L.	Co-evolution of antibody stability and Vk CDR-L3 canonical structure	To be Published	0	0	0	0
3NA9		Crystal structure of Fab15	2010-06-01	2010-08-18	Luo, J.,Feng, Y.,Gilliland, G.L.	Co-evolution of antibody stability and Vk CDR-L3 canonical structure	To be Published	0	0	0	0
3NAB		Crystal Structure of fab15 Mut6	2010-06-01	2010-08-18	Luo, J.,Feng, Y.,Gilliland, G.L.	Co-evolution of antibody stability and Vk CDR-L3 canonical structure	To be Published	0	0	0	0
3NAC		Crystal structure of Fab15 Mut7	2010-06-01	2010-08-18	Luo, J.,Feng, Y.,Gilliland, G.L.	Co-evolution of antibody stability and Vk CDR-L3 canonical structure	To be Published	0	0	0	0
2XP2	21812414	Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066)	2010-08-24	2010-09-15	Cui, J.J.,Tran-Dube, M.,Shen, H.,Nambu, M.,Kung, P.P.,Pairish, M.,Jia, L.,Meng, J.,Funk, L.,Botrous, I.,Mctigue, M.,Grodsky, N.,Ryan, K.,Padrique, E.,Alton, G.,Timofeevski, S.,Yamazaki, S.,Li, Q.,Zou, H.,Christensen, J.,Mroczkowski, B.,Bender, S.,Kania, R.S.,Edwards, M.P.	Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).	J.Med.Chem	2011	54	6342	0
3MQE	20709553	Structure of SC-75416 bound at the COX-2 active site	2010-04-28	2010-10-27	Wang, J.L.,Limburg, D.,Graneto, M.J.,Springer, J.,Hamper, J.R.,Liao, S.,Pawlitz, J.L.,Kurumbail, R.G.,Maziasz, T.,Talley, J.J.,Kiefer, J.R.,Carter, J.	The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.	Bioorg.Med.Chem.Lett.	2010	20	7159	7163
3LN1	20709553	Structure of celecoxib bound at the COX-2 active site	2010-02-01	2010-10-27	Wang, J.L.,Limburg, D.,Graneto, M.J.,Springer, J.,Hamper, J.R.,Liao, S.,Pawlitz, J.L.,Kurumbail, R.G.,Maziasz, T.,Talley, J.J.,Kiefer, J.R.,Carter, J.	The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.	Bioorg.Med.Chem.Lett.	2010	20	7159	7163
3NTG	20709553	Crystal structure of COX-2 with selective compound 23d-(R)	2010-07-04	2010-10-27	Wang, J.L.,Limburg, D.,Graneto, M.J.,Springer, J.,Hamper, J.R.,Liao, S.,Pawlitz, J.L.,Kurumbail, R.G.,Maziasz, T.,Talley, J.J.,Kiefer, J.R.,Carter, J.	The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.	Bioorg.Med.Chem.Lett.	2010	20	7159	7163
3LN0	20709553	Structure of compound 5c-S bound at the active site of COX-2	2010-02-01	2010-10-27	Wang, J.L.,Limburg, D.,Graneto, M.J.,Springer, J.,Hamper, J.R.,Liao, S.,Pawlitz, J.L.,Kurumbail, R.G.,Maziasz, T.,Talley, J.J.,Kiefer, J.R.,Carter, J.	The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life.	Bioorg.Med.Chem.Lett.	2010	20	7159	7163
3L20		Crystal structure of a hypothetical protein from Staphylococcus aureus	2009-12-14	2010-10-27	Lam, R.,Chan, T.,Battaile, K.P.,Mihajlovic, V.,Romanov, V.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of a hypothetical protein from Staphylococcus aureus	To be Published	0	0	0	0
3KEJ	20005097	Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound	2009-10-26	2010-11-10	Schnute, M.E.,O'Brien, P.M.,Nahra, J.,Morris, M.,Howard Roark, W.,Hanau, C.E.,Ruminski, P.G.,Scholten, J.A.,Fletcher, T.R.,Hamper, B.C.,Carroll, J.N.,Patt, W.C.,Shieh, H.S.,Collins, B.,Pavlovsky, A.G.,Palmquist, K.E.,Aston, K.W.,Hitchcock, J.,Rogers, M.D.,McDonald, J.,Johnson, A.R.,Munie, G.E.,Wittwer, A.J.,Man, C.F.,Settle, S.L.,Nemirovskiy, O.,Vickery, L.E.,Agawal, A.,Dyer, R.D.,Sunyer, T.	Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.	Bioorg.Med.Chem.Lett.	2010	20	576	580
3LRP	21045287	Crystal Structure of Plasmodium falciparum ADP-Ribosylation Factor 1	2010-02-11	2010-11-10	Cook, W.J.,Smith, C.D.,Senkovich, O.,Holder, A.A.,Chattopadhyay, D.	Structure of Plasmodium falciparum ADP-ribosylation factor 1.	Acta Crystallogr.,Sect.F	2010	66	1426	1431
3KEC	20005097	Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound	2009-10-25	2010-11-10	Schnute, M.E.,O'Brien, P.M.,Nahra, J.,Morris, M.,Howard Roark, W.,Hanau, C.E.,Ruminski, P.G.,Scholten, J.A.,Fletcher, T.R.,Hamper, B.C.,Carroll, J.N.,Patt, W.C.,Shieh, H.S.,Collins, B.,Pavlovsky, A.G.,Palmquist, K.E.,Aston, K.W.,Hitchcock, J.,Rogers, M.D.,McDonald, J.,Johnson, A.R.,Munie, G.E.,Wittwer, A.J.,Man, C.F.,Settle, S.L.,Nemirovskiy, O.,Vickery, L.E.,Agawal, A.,Dyer, R.D.,Sunyer, T.	Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.	Bioorg.Med.Chem.Lett.	2010	20	576	580
3OCG	21035336	P38 Alpha kinase complexed with a 5-amino-pyrazole based inhibitor	2010-08-10	2010-11-17	Das, J.,Moquin, R.V.,Dyckman, A.J.,Li, T.,Pitt, S.,Zhang, R.,Shen, D.R.,McIntyre, K.W.,Gillooly, K.,Doweyko, A.M.,Newitt, J.A.,Sack, J.S.,Zhang, H.,Kiefer, S.E.,Kish, K.,McKinnon, M.,Barrish, J.C.,Dodd, J.H.,Schieven, G.L.,Leftheris, K.	5-Amino-pyrazoles as potent and selective p38α inhibitors	Bioorg.Med.Chem.Lett.	2010	20	6886	6889
3KRJ	22039836	cFMS tyrosine kinase in complex with 4-Cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide	2009-11-18	2010-12-01	Illig, C.R.,Manthey, C.L.,Wall, M.J.,Meegalla, S.K.,Chen, J.,Wilson, K.J.,Ballentine, S.K.,Desjarlais, R.L.,Schubert, C.,Crysler, C.S.,Chen, Y.,Molloy, C.J.,Chaikin, M.A.,Donatelli, R.R.,Yurkow, E.,Zhou, Z.,Player, M.R.,Tomczuk, B.E.	Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).	J.Med.Chem.	2011	54	7860	7883
3KRL	22039836	cFMS Tyrosine kinase in complex with 5-Cyano-furan-2-carboxylic acid [4-(4-methyl-piperazin-1-yl)-2-piperidin-1-yl-phenyl]-amide	2009-11-18	2010-12-01	Illig, C.R.,Manthey, C.L.,Wall, M.J.,Meegalla, S.K.,Chen, J.,Wilson, K.J.,Ballentine, S.K.,Desjarlais, R.L.,Schubert, C.,Crysler, C.S.,Chen, Y.,Molloy, C.J.,Chaikin, M.A.,Donatelli, R.R.,Yurkow, E.,Zhou, Z.,Player, M.R.,Tomczuk, B.E.	Optimization of a Potent Class of Arylamide Colony-Stimulating Factor-1 Receptor Inhibitors Leading to Anti-inflammatory Clinical Candidate 4-Cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[(dimethylamino)acetyl]-4-piperidinyl]phenyl]-1H-imidazole-2-carboxamide (JNJ-28312141).	J.Med.Chem.	2011	54	7860	7883
3NSZ	21093442	Human CK2 catalytic domain in complex with AMPPN	2010-07-02	2010-12-15	Ferguson, A.D.,Sheth, P.R.,Basso, A.D.,Paliwal, S.,Gray, K.,Fischmann, T.O.,Le, H.V.	Structural basis of CX-4945 binding to human protein kinase CK2.	Febs Lett.	2011	585	104	110
3NBW	21033679	X-ray structure of ketohexokinase in complex with a pyrazole compound	2010-06-04	2010-12-22	Gibbs, A.C.,Abad, M.C.,Zhang, X.,Tounge, B.A.,Lewandowski, F.A.,Struble, G.T.,Sun, W.,Sui, Z.,Kuo, L.C.	Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.	J.Med.Chem.	2010	53	7979	7991
3NBV	21033679	X-ray Structure of Ketohexokinase in complex with AMP-PNP and fructose	2010-06-04	2010-12-22	Gibbs, A.C.,Abad, M.C.,Zhang, X.,Tounge, B.A.,Lewandowski, F.A.,Struble, G.T.,Sun, W.,Sui, Z.,Kuo, L.C.	Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.	J.Med.Chem.	2010	53	7979	7991
3NCA	21033679	X-ray structure of ketohexokinase in complex with a thieno pyridinol compound	2010-06-04	2010-12-22	Gibbs, A.C.,Abad, M.C.,Zhang, X.,Tounge, B.A.,Lewandowski, F.A.,Struble, G.T.,Sun, W.,Sui, Z.,Kuo, L.C.	Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.	J.Med.Chem.	2010	53	7979	7991
3KKV		Structure of PKA with a protein Kinase B-selective inhibitor.	2009-11-06	2010-12-22	Lin, H.,Elkins, P.A.,Concha, N.O.,Heerding, D.,Wang, W.,Nidarmarthy, S.,Luengo, J.I.,Nelson, R.,Knick, V.B.,Choudhry, A.E.	Structure of PKA with a protein Kinase B-selective inhibitor.	To be Published	0	0	0	0
3PBO	21135211	Crystal structure of PBP3 complexed with ceftazidime	2010-10-20	2010-12-22	Han, S.,Zaniewski, R.P.,Marr, E.S.,Lacey, B.M.,Tomaras, A.P.,Evdokimov, A.,Miller, J.R.,Shanmugasundaram, V.	Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.	Proc.Natl.Acad.Sci.USA	2010	107	22002	22007
3L3L	20045315	PARP complexed with A906894	2009-12-17	2010-12-22	Gandhi, V.B.,Luo, Y.,Liu, X.,Shi, Y.,Klinghofer, V.,Johnson, E.F.,Park, C.,Giranda, V.L.,Penning, T.D.,Zhu, G.D.	Discovery and SAR of substituted 3-oxoisoindoline-4-carboxamides as potent inhibitors of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer.	Bioorg.Med.Chem.Lett.	2010	20	1023	1026
3PBT	21135211	Crystal structure of PBP3 complexed with MC-1	2010-10-20	2010-12-22	Han, S.,Zaniewski, R.P.,Marr, E.S.,Lacey, B.M.,Tomaras, A.P.,Evdokimov, A.,Miller, J.R.,Shanmugasundaram, V.	Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.	Proc.Natl.Acad.Sci.USA	2010	107	22002	22007
3PBN	21135211	Crystal Structure of Apo PBP3 from Pseudomonas aeruginosa	2010-10-20	2010-12-22	Han, S.,Zaniewski, R.P.,Marr, E.S.,Lacey, B.M.,Tomaras, A.P.,Evdokimov, A.,Miller, J.R.,Shanmugasundaram, V.	Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.	Proc.Natl.Acad.Sci.USA	2010	107	22002	22007
3PBQ	21135211	Crystal structure of PBP3 complexed with imipenem	2010-10-20	2010-12-22	Han, S.,Zaniewski, R.P.,Marr, E.S.,Lacey, B.M.,Tomaras, A.P.,Evdokimov, A.,Miller, J.R.,Shanmugasundaram, V.	Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.	Proc.Natl.Acad.Sci.USA	2010	107	22002	22007
3PBR	21135211	Crystal structure of PBP3 complexed with meropenem	2010-10-20	2010-12-22	Han, S.,Zaniewski, R.P.,Marr, E.S.,Lacey, B.M.,Tomaras, A.P.,Evdokimov, A.,Miller, J.R.,Shanmugasundaram, V.	Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.	Proc.Natl.Acad.Sci.USA	2010	107	22002	22007
3PBS	21135211	Crystal structure of PBP3 complexed with aztreonam	2010-10-20	2010-12-22	Han, S.,Zaniewski, R.P.,Marr, E.S.,Lacey, B.M.,Tomaras, A.P.,Evdokimov, A.,Miller, J.R.,Shanmugasundaram, V.	Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.	Proc.Natl.Acad.Sci.USA	2010	107	22002	22007
3O17		Crystal Structure of JNK1-alpha1 isoform	2010-07-20	2011-01-12	Comess, K.M.,Sun, C.,Abad-Zapatero, C.,Borhani, D.,Goedken, E.,Argiriardi, M.,Groebe, D.R.,Gum, R.J.,Jia, Y.,Clampit, J.E.,Haasch, D.L.,Smith, H.T.,Wang, S.,Song, D.,Coen, M.L.,Cloutier, T.E.,Tang, H.,Cheng, X.,Quinn, C.,Liu, B.,Xin, Z.,Liu, G.,Fry, E.H.,Stoll, V.,Ng, T.I.,Banach, D.,Marcotte, D.,Burns, D.J.,Hajduk, P.J.	Crystal Structure of JNK1-alpha1 isoform	TO BE PUBLISHED	0	0	0	0
3O2M	21090814	Crystal Structure of JNK1-alpha1 isoform complex with a biaryl tetrazol (A-82118)	2010-07-22	2011-01-12	Comess, K.M.,Sun, C.,Abad-Zapatero, C.,Goedken, E.R.,Gum, R.J.,Borhani, D.W.,Argiriadi, M.,Groebe, D.R.,Jia, Y.,Clampit, J.E.,Haasch, D.L.,Smith, H.T.,Wang, S.,Song, D.,Coen, M.L.,Cloutier, T.E.,Tang, H.,Cheng, X.,Quinn, C.,Liu, B.,Xin, Z.,Liu, G.,Fry, E.H.,Stoll, V.,Ng, T.I.,Banach, D.,Marcotte, D.,Burns, D.J.,Calderwood, D.J.,Hajduk, P.J.	Discovery and characterization of non-ATP site inhibitors of the mitogen activated protein (MAP) kinases.	Acs Chem.Biol.	2011	6	234	244
3Q6W	21247903	Structure of dually-phosphorylated MET receptor kinase in complex with an MK-2461 analog with specificity for the activated receptor	2011-01-03	2011-01-19	Rickert, K.W.,Patel, S.B.,Allison, T.J.,Byrne, N.J.,Darke, P.L.,Ford, R.E.,Guerin, D.J.,Hall, D.L.,Kornienko, M.,Lu, J.,Munshi, S.K.,Reid, J.C.,Shipman, J.M.,Stanton, E.F.,Wilson, K.J.,Young, J.R.,Soisson, S.M.,Lumb, K.J.	Structural basis for selective small molecule kinase inhibition of activated c-Met.	J.Biol.Chem.	2011	286	11218	11225
3Q6U	21247903	Structure of the apo MET receptor kinase in the dually-phosphorylated, activated state	2011-01-03	2011-01-19	Rickert, K.W.,Patel, S.B.,Allison, T.J.,Byrne, N.J.,Darke, P.L.,Ford, R.E.,Guerin, D.J.,Hall, D.L.,Kornienko, M.,Lu, J.,Munshi, S.K.,Reid, J.C.,Shipman, J.M.,Stanton, E.F.,Wilson, K.J.,Young, J.R.,Soisson, S.M.,Lumb, K.J.	Structural basis for selective small molecule kinase inhibition of activated c-Met.	J.Biol.Chem.	2011	286	11218	11225
3MEI	21245530	Regulatory motif from the thymidylate synthase mRNA	2010-03-31	2011-01-26	Dibrov, S.,McLean, J.,Hermann, T.	Structure of an RNA dimer of a regulatory element from human thymidylate synthase mRNA.	Acta Crystallogr.,Sect.D	2011	67	97	104
3LJZ	21370305	Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound	2010-01-26	2011-02-02	Shieh, H.S.,Tomasselli, A.G.,Mathis, K.J.,Schnute, M.E.,Woodard, S.S.,Caspers, N.,Williams, J.M.,Kiefer, J.R.,Munie, G.,Wittwer, A.,Malfait, A.M.,Tortorella, M.D.	Structure analysis reveals the flexibility of the ADAMTS-5 active site.	Protein Sci.	2011	20	735	744
3PZF	21465556	1.75A resolution structure of Serpin-2 from Anopheles gambiae	2010-12-14	2011-02-16	An, C.,Lovell, S.,Kanost, M.R.,Battaile, K.P.,Michel, K.	Crystal structure of native Anopheles gambiae serpin-2, a negative regulator of melanization in mosquitoes.	Proteins	2011	79	1999	2003
3PE6	21308848	Crystal Structure of a soluble form of human MGLL in complex with an inhibitor	2010-10-25	2011-03-02	Schalk-Hihi, C.,Schubert, C.,Alexander, R.,Bayoumy, S.,Clemente, J.C.,Deckman, I.,DesJarlais, R.L.,Dzordzorme, K.C.,Flores, C.M.,Grasberger, B.,Kranz, J.K.,Lewandowski, F.,Liu, L.,Ma, H.,Maguire, D.,Macielag, M.J.,McDonnell, M.E.,Mezzasalma Haarlander, T.,Miller, R.,Milligan, C.,Reynolds, C.,Kuo, L.C.	Crystal structure of a soluble form of human monoglyceride lipase in complex with an inhibitor at 1.35 A resolution.	Protein Sci.	2011	20	670	683
3PLZ	21391689	Human LRH1 LBD bound to GR470	2010-11-15	2011-03-30	Whitby, R.J.,Stec, J.,Blind, R.D.,Dixon, S.,Leesnitzer, L.M.,Orband-Miller, L.A.,Williams, S.P.,Willson, T.M.,Xu, R.,Zuercher, W.J.,Cai, F.,Ingraham, H.A.	Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2).	J.Med.Chem.	2011	54	2266	2281
3P59	21464284	First Crystal Structure of a RNA Nanosquare	2010-10-08	2011-04-06	Dibrov, S.M.,McLean, J.,Parsons, J.,Hermann, T.	Self-assembling RNA square.	Proc.Natl.Acad.Sci.USA	2011	108	6405	6408
3QGF	21441029	Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide	2011-01-24	2011-04-20	Gentles, R.G.,Sheriff, S.,Beno, B.R.,Wan, C.,Kish, K.,Ding, M.,Zheng, X.,Chupak, L.,Poss, M.A.,Witmer, M.R.,Morin, P.,Wang, Y.K.,Rigat, K.,Lemm, J.,Voss, S.,Liu, M.,Pelosi, L.,Roberts, S.B.,Gao, M.,Kadow, J.F.	Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.	Bioorg.Med.Chem.Lett.	2011	21	2212	2215
3QGD	21441029	Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid and (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide	2011-01-24	2011-04-20	Gentles, R.G.,Sheriff, S.,Beno, B.R.,Wan, C.,Kish, K.,Ding, M.,Zheng, X.,Chupak, L.,Poss, M.A.,Witmer, M.R.,Morin, P.,Wang, Y.K.,Rigat, K.,Lemm, J.,Voss, S.,Liu, M.,Pelosi, L.,Roberts, S.B.,Gao, M.,Kadow, J.F.	Investigation of the mode of binding of a novel series of N-benzyl-4-heteroaryl-1-(phenylsulfonyl)piperazine-2-carboxamides to the hepatitis C virus polymerase.	Bioorg.Med.Chem.Lett.	2011	21	2212	2215
2YFX	24432909	Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib	2011-04-08	2011-05-04	Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.S.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Johnson, P.S.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Li, Q.,Lingardo, L.,Liu, W.,Lu, M.W.,Mctigue, M.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Shen, H.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.	J.Med.Chem.	2014	57	1170	0
3RKI	21586636	Structural basis for immunization with post-fusion RSV F to elicit high neutralizing antibody titers	2011-04-18	2011-05-18	Swanson, K.A.,Settembre, E.C.,Shaw, C.A.,Dey, A.K.,Rappuoli, R.,Mandl, C.W.,Dormitzer, P.R.,Carfi, A.	Structural basis for immunization with postfusion respiratory syncytial virus fusion F glycoprotein (RSV F) to elicit high neutralizing antibody titers.	Proc.Natl.Acad.Sci.USA	2011	108	9619	9624
2YHV	24432909	Structure of L1196M Mutant Anaplastic Lymphoma Kinase	2011-05-06	2011-05-18	Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.S.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Johnson, P.S.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Li, Q.,Lingardo, L.,Liu, W.,Lu, M.W.,Mctigue, M.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Shen, H.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.	J.Med.Chem.	2014	57	1170	0
3NUS	24900229	phosphoinositide-dependent kinase-1 (PDK1) with fragment8	2010-07-07	2011-05-25	Medina, J.R.,Blackledge, C.W.,Heerding, D.A.,Campobasso, N.,Ward, P.,Briand, J.,Wright, L.,Axten, J.M.	Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.	ACS Med Chem Lett	2010	1	439	442
3R2S	21574546	2.1A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 6.0)	2011-03-14	2011-05-25	Yao, H.,Jepkorir, G.,Lovell, S.,Nama, P.V.,Weeratunga, S.,Battaile, K.P.,Rivera, M.	Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr).	Biochemistry	2011	50	5236	5248
3Q6F	21565703	Crystal structure of Fab of human mAb 2909 specific for quaternary neutralizing epitope of HIV-1 gp120	2010-12-31	2011-05-25	Spurrier, B.,Sampson, J.M.,Totrov, M.,Li, H.,O'Neal, T.,Williams, C.,Robinson, J.,Gorny, M.K.,Zolla-Pazner, S.,Kong, X.P.	Structural Analysis of Human and Macaque mAbs 2909 and 2.5B: Implications for the Configuration of the Quaternary Neutralizing Epitope of HIV-1 gp120.	Structure	2011	19	691	699
3RN8	21543522	Crystal Structure of iGluR2 Ligand Binding Domain and Symmetrical Carboxyl Containing Potentiator	2011-04-22	2011-05-25	Timm, D.E.,Benveniste, M.,Weeks, A.M.,Nisenbaum, E.S.,Partin, K.M.	Structural and functional analysis of two new positive allosteric modulators of GluA2 desensitization and deactivation.	Mol.Pharmacol.	2011	80	267	280
3R2M	21574546	1.8A resolution structure of Doubly Soaked FtnA from Pseudomonas aeruginosa (pH 7.5)	2011-03-14	2011-05-25	Yao, H.,Jepkorir, G.,Lovell, S.,Nama, P.V.,Weeratunga, S.,Battaile, K.P.,Rivera, M.	Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr).	Biochemistry	2011	50	5236	5248
3R2O	21574546	1.95 A resolution structure of As-Isolated FtnA from Pseudomonas aeruginosa (pH 6.0)	2011-03-14	2011-05-25	Yao, H.,Jepkorir, G.,Lovell, S.,Nama, P.V.,Weeratunga, S.,Battaile, K.P.,Rivera, M.	Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr).	Biochemistry	2011	50	5236	5248
3R2R	21574546	1.65A resolution structure of Iron Soaked FtnA from Pseudomonas aeruginosa (pH 6.0)	2011-03-14	2011-05-25	Yao, H.,Jepkorir, G.,Lovell, S.,Nama, P.V.,Weeratunga, S.,Battaile, K.P.,Rivera, M.	Two distinct ferritin-like molecules in Pseudomonas aeruginosa: the product of the bfrA gene is a bacterial ferritin (FtnA) and not a bacterioferritin (Bfr).	Biochemistry	2011	50	5236	5248
3RNN	21543522	Crystal Structure of iGluR2 Ligand Binding Domain with Symmetric Sulfonamide Containing Potentiator	2011-04-22	2011-05-25	Timm, D.E.,Benveniste, M.,Weeks, A.M.,Nisenbaum, E.S.,Partin, K.M.	Structural and functional analysis of two new positive allosteric modulators of GluA2 desensitization and deactivation.	Mol.Pharmacol.	2011	80	267	280
3NA8		Crystal Structure of a putative dihydrodipicolinate synthetase from Pseudomonas aeruginosa	2010-06-01	2011-06-01	Qiu, W.,Lam, R.,Romanov, V.,Jones, K.,Pai, E.F.,Chirgadze, N.Y.	Crystal Structure of a putative dihydrodipicolinate synthetase from Pseudomonas aeruginosa	To be Published	0	0	0	0
3ROC	21620699	Crystal structure of human p38 alpha complexed with a pyrimidinone compound	2011-04-25	2011-06-15	Devadas, B.,Selness, S.R.,Xing, L.,Madsen, H.M.,Marrufo, L.D.,Shieh, H.,Messing, D.M.,Yang, J.Z.,Morgan, H.M.,Anderson, G.D.,Webb, E.G.,Zhang, J.,Devraj, R.V.,Monahan, J.B.	Substituted N-aryl-6-pyrimidinones: A new class of potent, selective, and orally active p38 MAP kinase inhibitors.	Bioorg.Med.Chem.Lett.	2011	21	3856	3860
3NUN		phosphoinositide-dependent kinase-1 (PDK1) with lead compound	2010-07-07	2011-06-22	Medina, J.R.,Blackledge, C.W.,Heerding, D.A.,Campobasso, N.,Ward, P.,Briand, J.,Wright, L.,Axten, J.M.	Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery	TO BE PUBLISHED	0	0	0	0
3P53	21685497	Structure of fascin	2010-10-07	2011-06-29	Jansen, S.,Collins, A.,Yang, C.,Rebowski, G.,Svitkina, T.,Dominguez, R.	Mechanism of actin filament bundling by fascin.	J.Biol.Chem.	2011	286	30087	30096
3S22	21676616	AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with an inhibitor	2011-05-16	2011-06-29	Chen, H.,Blizzard, T.A.,Kim, S.,Wu, J.,Young, K.,Park, Y.W.,Ogawa, A.M.,Raghoobar, S.,Painter, R.E.,Wisniewski, D.,Hairston, N.,Fitzgerald, P.,Sharma, N.,Scapin, G.,Lu, J.,Hermes, J.,Hammond, M.L.	Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712	Bioorg.Med.Chem.Lett.	2011	21	4267	4270
3S1Y	21676616	AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with a beta-lactamase inhibitor	2011-05-16	2011-06-29	Chen, H.,Blizzard, T.A.,Kim, S.,Wu, J.,Young, K.,Park, Y.W.,Ogawa, A.M.,Raghoobar, S.,Painter, R.E.,Wisniewski, D.,Hairston, N.,Fitzgerald, P.,Sharma, N.,Scapin, G.,Lu, J.,Hermes, J.,Hammond, M.L.	Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712	Bioorg.Med.Chem.Lett.	2011	21	4267	4270
3NTV		Crystal structure of a putative caffeoyl-CoA O-methyltransferase from Staphylococcus aureus	2010-07-05	2011-07-06	Qiu, W.,Lam, R.,Romanov, V.,Jones, K.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of a putative caffeoyl-CoA O-methyltransferase from Staphylococcus aureus	TO BE PUBLISHED	0	0	0	0
3PHZ	21436237	Crystal Structure Analysis of Polyporus squamosus lectin bound to human-type influenza-binding epitope Neu5Aca2-6Galb1-4GlcNAc	2010-11-04	2011-07-06	Kadirvelraj, R.,Grant, O.C.,Goldstein, I.J.,Winter, H.C.,Tateno, H.,Fadda, E.,Woods, R.J.	Structure and binding analysis of Polyporus squamosus lectin in complex with the Neu5Ac{alpha}2-6Gal{beta}1-4GlcNAc human-type influenza receptor.	Glycobiology	2011	21	973	984
3NUR		Crystal structure of a putative amidohydrolase from Staphylococcus aureus	2010-07-07	2011-07-13	Qiu, W.,Lam, R.,Romanov, V.,Lam, K.,Soloveychik, M.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of a putative amidohydrolase from Staphylococcus aureus	To be Published	0	0	0	0
3O57	20732811	Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor	2010-07-28	2011-08-03	Mitchell, C.J.,Ballantine, S.P.,Coe, D.M.,Cook, C.M.,Delves, C.J.,Dowle, M.D.,Edlin, C.D.,Hamblin, J.N.,Holman, S.,Johnson, M.R.,Jones, P.S.,Keeling, S.E.,Kranz, M.,Lindvall, M.,Lucas, F.S.,Neu, M.,Solanke, Y.E.,Somers, D.O.,Trivedi, N.A.,Wiseman, J.O.	Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.	Bioorg.Med.Chem.Lett.	2010	20	5803	5806
3OZ7	21798238	Crystal Structure of 3-Phosphopglycerate Kinase of Plasmodium falciparum	2010-09-24	2011-08-10	Smith, C.D.,Chattopadhyay, D.,Pal, B.	Crystal structure of Plasmodium falciparum phosphoglycerate kinase: Evidence for anion binding in the basic patch.	Biochem.Biophys.Res.Commun.	2011	412	203	206
3QRG		Crystal structure of antiRSVF Fab B21m	2011-02-17	2011-08-10	Luo, J.,Tsui, P.,Lewandowski, F.,Spurlino, J.,Vecchio, F.D.	Crystal structure anti-RSV Fab B21m	To be Published	0	0	0	0
3QQ9		Crystal structure of FAB fragment of anti-human RSV (RESPIRATORY SYNCYTIAL VIRUS) F Protein MAB 101F	2011-02-15	2011-08-10	Luo, J.,Tsui, P.,Spurlino, J.,Lewansowski, F.,Heavner, G.A.,Del Vecchio, F.	Crystal Structure of Fab 101F	To be Published	0	0	0	0
3R9I	21816275	2.6A resolution structure of MinD complexed with MinE (12-31) peptide	2011-03-25	2011-08-17	Park, K.T.,Wu, W.,Battaile, K.P.,Lovell, S.,Holyoak, T.,Lutkenhaus, J.	The Min Oscillator Uses MinD-Dependent Conformational Changes in MinE to Spatially Regulate Cytokinesis.	Cell(Cambridge,Mass.)	2011	146	396	407
3R9J	21816275	4.3A resolution structure of a MinD-MinE(I24N) protein complex	2011-03-25	2011-08-17	Park, K.T.,Wu, W.,Battaile, K.P.,Lovell, S.,Holyoak, T.,Lutkenhaus, J.	The Min Oscillator Uses MinD-Dependent Conformational Changes in MinE to Spatially Regulate Cytokinesis.	Cell(Cambridge,Mass.)	2011	146	396	407
3OZA	21798238	Crystal Structure of Plasmodium falciparum 3-Phosphoglycerate Kinase	2010-09-24	2011-08-24	Smith, C.D.,Chattopadhyay, D.,Pal, B.	Crystal structure of Plasmodium falciparum phosphoglycerate kinase: Evidence for anion binding in the basic patch.	Biochem.Biophys.Res.Commun.	2011	412	203	206
3P89	21256005	FXR bound to a quinolinecarboxylic acid	2010-10-13	2011-08-31	Bass, J.Y.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,Mills, W.Y.,Navas, F.,Parks, D.J.,Smalley, T.L.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.	Bioorg.Med.Chem.Lett.	2011	21	1206	1213
3SKE	21840715	I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles	2011-06-22	2011-08-31	Anilkumar, G.N.,Lesburg, C.A.,Selyutin, O.,Rosenblum, S.B.,Zeng, Q.,Jiang, Y.,Chan, T.Y.,Pu, H.,Vaccaro, H.,Wang, L.,Bennett, F.,Chen, K.X.,Duca, J.,Gavalas, S.,Huang, Y.,Pinto, P.,Sannigrahi, M.,Velazquez, F.,Venkatraman, S.,Vibulbhan, B.,Agrawal, S.,Butkiewicz, N.,Feld, B.,Ferrari, E.,He, Z.,Jiang, C.K.,Palermo, R.E.,McMonagle, P.,Huang, H.C.,Shih, N.Y.,Njoroge, G.,Kozlowski, J.A.	I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.	Bioorg.Med.Chem.Lett.	2011	21	5336	5341
3SKA	21840715	I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles	2011-06-22	2011-08-31	Anilkumar, G.N.,Lesburg, C.A.,Selyutin, O.,Rosenblum, S.B.,Zeng, Q.,Jiang, Y.,Chan, T.Y.,Pu, H.,Vaccaro, H.,Wang, L.,Bennett, F.,Chen, K.X.,Duca, J.,Gavalas, S.,Huang, Y.,Pinto, P.,Sannigrahi, M.,Velazquez, F.,Venkatraman, S.,Vibulbhan, B.,Agrawal, S.,Butkiewicz, N.,Feld, B.,Ferrari, E.,He, Z.,Jiang, C.K.,Palermo, R.E.,McMonagle, P.,Huang, H.C.,Shih, N.Y.,Njoroge, G.,Kozlowski, J.A.	I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.	Bioorg.Med.Chem.Lett.	2011	21	5336	5341
3P88	21256005	FXR bound to isoquinolinecarboxylic acid	2010-10-13	2011-08-31	Bass, J.Y.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,McFadyen, R.B.,Miller, A.B.,Mills, W.Y.,Navas, F.,Parks, D.J.,Smalley, T.L.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.	Bioorg.Med.Chem.Lett.	2011	21	1206	1213
3S41		Glucokinase in complex with activator and glucose	2011-05-18	2011-09-14	Pfefferkorn, J.A.,Guzman-Perez, A.,Oates, P.J.,Litchfield, J.,Aspnes, G.,Basak, A.,Benbow, J.,Berliner, M.A.,Bian, J.,Choi, C.,Freeman-Cook, K.,Corbett, J.W.,Didiuk, M.,Dunetz, J.R.,Filipski, K.J.,Hungerford, W.M.,Jones, C.S.,Karki, K.,Ling, A.,Li, J.-C.,Patel, L.,Perreault, C.,Risley, H.,Saenz, J.,Song, W.,Tu, M.,Aiello, R.,Atkinson, K.,Barucci, N.,Beebe, D.,Bourassa, P.,Bourbounais, F.,Brodeur, A.M.,Burbey, R.,Chen, J.,D'Aquila, T.,Derksen, D.R.,Haddish-Berhane, N.,Huang, C.,Landro, J.,Lapworth, A.L.,MacDougall, M.,Perregaux, D.,Pettersen, J.,Robertson, A.,Tan, B.,Treadway, J.L.,Liu, S.,Qiu, X.,Knafels, J.,Ammirati, M.,Song, X.,DaSilva-Jardine, P.,Liras, S.,Sweet, L.,Rolph, T.P.	Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus	MEDCHEMCOMM	2011	2	828	839
3OWD	21106457	Crystal Structure of HSP90 with N-Aryl-benzimidazolone II	2010-09-17	2011-09-21	Bruncko, M.,Tahir, S.K.,Song, X.,Chen, J.,Ding, H.,Huth, J.R.,Jin, S.,Judge, R.A.,Madar, D.J.,Park, C.H.,Park, C.M.,Petros, A.M.,Tse, C.,Rosenberg, S.H.,Elmore, S.W.	N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.	Bioorg.Med.Chem.Lett.	2010	20	7503	7506
3OW6	21106457	Crystal Structure of HSP90 with N-Aryl-benzimidazolone I	2010-09-17	2011-09-21	Bruncko, M.,Tahir, S.K.,Song, X.,Chen, J.,Ding, H.,Huth, J.R.,Jin, S.,Judge, R.A.,Madar, D.J.,Park, C.H.,Park, C.M.,Petros, A.M.,Tse, C.,Rosenberg, S.H.,Elmore, S.W.	N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors.	Bioorg.Med.Chem.Lett.	2010	20	7503	7506
3RVF	21890356	FXR with SRC1 and GSK2034	2011-05-06	2011-09-21	Akwabi-Ameyaw, A.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,Miller, A.B.,Navas, F.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.	Bioorg.Med.Chem.Lett.	2011	21	6154	6160
3RUU	21890356	FXR with SRC1 and GSK237	2011-05-05	2011-09-21	Akwabi-Ameyaw, A.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,Miller, A.B.,Navas, F.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.	Bioorg.Med.Chem.Lett.	2011	21	6154	6160
3RUT	21890356	FXR with SRC1 and GSK359	2011-05-05	2011-09-21	Akwabi-Ameyaw, A.,Caravella, J.A.,Chen, L.,Creech, K.L.,Deaton, D.N.,Madauss, K.P.,Marr, H.B.,Miller, A.B.,Navas, F.,Parks, D.J.,Spearing, P.K.,Todd, D.,Williams, S.P.,Wisely, G.B.	Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.	Bioorg.Med.Chem.Lett.	2011	21	6154	6160
3TH9	21916489	Crystal Structure of HIV-1 Protease Mutant Q7K V32I L63I with a cyclic sulfonamide inhibitor	2011-08-18	2011-09-28	Ganguly, A.K.,Alluri, S.S.,Caroccia, D.,Biswas, D.,Wang, C.H.,Kang, E.,Zhang, Y.,McPhail, A.T.,Carroll, S.S.,Burlein, C.,Munshi, V.,Orth, P.,Strickland, C.	Design, Synthesis, and X-ray Crystallographic Analysis of a Novel Class of HIV-1 Protease Inhibitors.	J.Med.Chem.	2011	54	7176	7183
3QH7	21965559	2.5 A resolution structure of Se-Met labeled CT296 from Chlamydia trachomatis	2011-01-25	2011-10-05	Kemege, K.E.,Hickey, J.M.,Lovell, S.,Battaile, K.P.,Zhang, Y.,Hefty, P.S.	Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes.	J. Bacteriol.	2011	193	6517	6528
3QH6	21965559	1.8A resolution structure of CT296 from Chlamydia trachomatis	2011-01-25	2011-10-05	Kemege, K.E.,Hickey, J.M.,Lovell, S.,Battaile, K.P.,Zhang, Y.,Hefty, P.S.	Ab initio structural modeling of and experimental validation for Chlamydia trachomatis protein CT296 reveal structural similarity to Fe(II) 2-oxoglutarate-dependent enzymes.	J.Bacteriol.	2011	193	6517	6528
3PEQ	21414782	PPARd complexed with a phenoxyacetic acid partial agonist	2010-10-27	2011-10-12	Evans, K.A.,Shearer, B.G.,Wisnoski, D.D.,Shi, D.,Sparks, S.M.,Sternbach, D.D.,Winegar, D.A.,Billin, A.N.,Britt, C.,Way, J.M.,Epperly, A.H.,Leesnitzer, L.M.,Merrihew, R.V.,Xu, R.X.,Lambert, M.H.,Jin, J.	Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy	Bioorg.Med.Chem.Lett.	2011	21	2345	2350
3P8K		Crystal Structure of a putative carbon-nitrogen family hydrolase from Staphylococcus aureus	2010-10-14	2011-10-19	Qiu, W.,Gordon, R.D.,Battaile, K.,Lam, K.,Soloveychik, M.,Benetteraj, D.,Romanov, V.,Pai, E.F.,Chirgadze, N.Y.	Crystal Structure of carbon-nitrogen family hydrolase from Staphylococcus aureus	To be Published	0	0	0	0
3TV5	21953464	Crystal Structure of the humanized carboxyltransferase domain of yeast Acetyl-coA caroxylase in complex with compound 1	2011-09-19	2011-10-19	Rajamohan, F.,Marr, E.,Reyes, A.R.,Landro, J.A.,Anderson, M.D.,Corbett, J.W.,Dirico, K.J.,Harwood, J.H.,Tu, M.,Vajdos, F.F.	Structure-guided Inhibitor Design for Human Acetyl-coenzyme A Carboxylase by Interspecies Active Site Conversion.	J.Biol.Chem.	2011	286	41510	41519
3TB2	17125854	1-Cys peroxidoxin from Plasmodium Yoelli	2011-08-04	2011-10-19	Vedadi, M.,Lew, J.,Artz, J.D.,Amani, M.,Zhao, Y.,Dong, A.,Wasney, G.A.,Gao, M.,Hills, T.,Brokx, S.,Qiu, W.,Sharma, S.,Diassiti, A.,Alam, Z.,Melone, M.,Mulichak, A.,Wernimont, A.,Bray, J.,Loppnau, P.,Plotnikova, O.,Newberry, K.,Sundararajan, E.,Houston, S.,Walker, J.,Tempel, W.,Bochkarev, A.,Kozieradzki, I.,Edwards, A.,Arrowsmith, C.,Roos, D.,Kain, K.,Hui, R.	Genome-scale protein expression and structural biology of Plasmodium falciparum and related Apicomplexan organisms.	Mol.Biochem.Parasitol.	2007	151	100	110
3T19	21985673	Crystal structure of HIV-1 reverse transcriptase (wild type) in complex with inhibitor M05	2011-07-21	2011-10-26	Gomez, R.,Jolly, S.J.,Williams, T.,Vacca, J.P.,Torrent, M.,McGaughey, G.,Lai, M.T.,Felock, P.,Munshi, V.,Distefano, D.,Flynn, J.,Miller, M.,Yan, Y.,Reid, J.,Sanchez, R.,Liang, Y.,Paton, B.,Wan, B.L.,Anthony, N.	Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase.	J.Med.Chem.	2011	54	7920	7933
3T1A	21985673	Crystal Structure of HIV-1 Reverse Transcriptase (K103N mutant) in Complex with Inhibitor M05	2011-07-21	2011-10-26	Gomez, R.,Jolly, S.J.,Williams, T.,Vacca, J.P.,Torrent, M.,McGaughey, G.,Lai, M.T.,Felock, P.,Munshi, V.,Distefano, D.,Flynn, J.,Miller, M.,Yan, Y.,Reid, J.,Sanchez, R.,Liang, Y.,Paton, B.,Wan, B.L.,Anthony, N.	Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase.	J.Med.Chem.	2011	54	7920	7933
3TFQ	21983444	Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE	2011-08-16	2011-11-02	Wu, S.C.,Yoon, D.,Chin, J.,van Kirk, K.,Seethala, R.,Golla, R.,He, B.,Harrity, T.,Kunselman, L.K.,Morgan, N.N.,Ponticiello, R.P.,Taylor, J.R.,Zebo, R.,Harper, T.W.,Li, W.,Wang, M.,Zhang, L.,Sleczka, B.G.,Nayeem, A.,Sheriff, S.,Camac, D.M.,Morin, P.E.,Everlof, J.G.,Li, Y.X.,Ferraro, C.A.,Kieltyka, K.,Shou, W.,Vath, M.B.,Zvyaga, T.A.,Gordon, D.A.,Robl, J.A.	Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective  inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)	Bioorg.Med.Chem.Lett.	2011	21	6693	6698
3TGE	21955943	A novel series of potent and selective PDE5 inhibitor1	2011-08-17	2011-11-09	Hughes, R.O.,Maddux, T.,Joseph Rogier, D.,Lu, S.,Walker, J.K.,Jon Jacobsen, E.,Rumsey, J.M.,Zheng, Y.,Macinnes, A.,Bond, B.R.,Han, S.	Investigation of the pyrazinones as PDE5 inhibitors: Evaluation of regioisomeric projections into the solvent region.	Bioorg.Med.Chem.Lett.	2011	21	6348	6352
3U59	22119916	N-terminal 98-aa fragment of smooth muscle tropomyosin beta	2011-10-11	2011-11-23	Rao, J.N.,Rivera-Santiago, R.,Li, X.E.,Lehman, W.,Dominguez, R.	Structural analysis of smooth muscle tropomyosin alpha and beta isoforms.	J.Biol.Chem.	2012	287	3165	3174
3U1A	22119916	N-terminal 81-aa fragment of smooth muscle tropomyosin alpha	2011-09-29	2011-11-23	Rao, J.N.,Rivera-Santiago, R.,Li, X.E.,Lehman, W.,Dominguez, R.	Structural analysis of smooth muscle tropomyosin alpha and beta isoforms.	J.Biol.Chem.	2012	287	3165	3174
3U1C	22119916	Anti-parallel dimer of N-terminal 98-aa fragment of smooth muscle tropomyosin alpha	2011-09-29	2011-11-23	Rao, J.N.,Rivera-Santiago, R.,Li, X.E.,Lehman, W.,Dominguez, R.	Structural analysis of smooth muscle tropomyosin alpha and beta isoforms.	J.Biol.Chem.	2012	287	3165	3174
3TY0	22070604	Structure of PPARgamma ligand binding domain in complex with (R)-5-(3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)methyl)phenyl)-5-methyloxazolidine-2,4-dione	2011-09-23	2011-11-23	Liu, W.,Lau, F.,Liu, K.,Wood, H.B.,Zhou, G.,Chen, Y.,Li, Y.,Akiyama, T.E.,Castriota, G.,Einstein, M.,Wang, C.,McCann, M.E.,Doebber, T.W.,Wu, M.,Chang, C.H.,McNamara, L.,McKeever, B.,Mosley, R.T.,Berger, J.P.,Meinke, P.T.	Benzimidazolones: a new class of selective peroxisome proliferator-activated receptor gamma (PPAR-gamma) modulators.	J.Med.Chem.	2011	54	8541	8554
3U4R	22104146	Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides	2011-10-10	2011-12-07	Anilkumar, G.N.,Selyutin, O.,Rosenblum, S.B.,Zeng, Q.,Jiang, Y.,Chan, T.Y.,Pu, H.,Wang, L.,Bennett, F.,Chen, K.X.,Lesburg, C.A.,Duca, J.,Gavalas, S.,Huang, Y.,Pinto, P.,Sannigrahi, M.,Velazquez, F.,Venkatraman, S.,Vibulbhan, B.,Agrawal, S.,Ferrari, E.,Jiang, C.K.,Huang, H.C.,Shih, N.Y.,George Njoroge, F.,Kozlowski, J.A.	II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.	Bioorg.Med.Chem.Lett.	2012	22	713	717
3U4O	22104146	Novel HCV NS5B polymerase Inhibitors: Discovery of Indole C2 Acyl sulfonamides	2011-10-10	2011-12-07	Anilkumar, G.N.,Selyutin, O.,Rosenblum, S.B.,Zeng, Q.,Jiang, Y.,Chan, T.Y.,Pu, H.,Wang, L.,Bennett, F.,Chen, K.X.,Lesburg, C.A.,Duca, J.,Gavalas, S.,Huang, Y.,Pinto, P.,Sannigrahi, M.,Velazquez, F.,Venkatraman, S.,Vibulbhan, B.,Agrawal, S.,Ferrari, E.,Jiang, C.K.,Huang, H.C.,Shih, N.Y.,George Njoroge, F.,Kozlowski, J.A.	II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.	Bioorg.Med.Chem.Lett.	2012	22	713	717
3RIX	22118678	1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex	2011-04-14	2011-12-07	Cruz, P.G.,Auld, D.S.,Schultz, P.J.,Lovell, S.,Battaile, K.P.,MacArthur, R.,Shen, M.,Tamayo-Castillo, G.,Inglese, J.,Sherman, D.H.	Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.	Chem.Biol.	2011	18	1442	1452
3SHE	22119462	Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series	2011-06-16	2011-12-14	Oubrie, A.,Kaptein, A.,de Zwart, E.,Hoogenboom, N.,Goorden, R.,van de Kar, B.,van Hoek, M.,de Kimpe, V.,van der Heijden, R.,Borsboom, J.,Kazemier, B.,de Roos, J.,Scheffers, M.,Lommerse, J.,Schultz-Fademrecht, C.,Barf, T.	Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series.	Bioorg.Med.Chem.Lett.	2012	22	613	618
3UE1	22050378	Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1	2011-10-28	2011-12-14	Han, S.,Caspers, N.,Zaniewski, R.P.,Lacey, B.M.,Tomaras, A.P.,Feng, X.,Geoghegan, K.F.,Shanmugasundaram, V.	Distinctive attributes of beta-lactam target proteins in Acinetobacter baumannii relevant to development of new antibiotics	J.Am.Chem.Soc.	2011	133	20536	20545
3QUP	22119469	Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky)	2011-02-24	2011-12-21	Powell, N.A.,Kohrt, J.T.,Filipski, K.J.,Kaufman, M.,Sheehan, D.,Edmunds, J.E.,Delaney, A.,Wang, Y.,Bourbonais, F.,Lee, D.Y.,Schwende, F.,Sun, F.,McConnell, P.,Catana, C.,Chen, H.,Ohren, J.,Perrin, L.A.	Novel and selective spiroindoline-based inhibitors of sky kinase.	Bioorg.Med.Chem.Lett.	2012	22	190	193
3PZP	21354175	Human DNA polymerase kappa extending opposite a cis-syn thymine dimer	2010-12-14	2011-12-28	Vasquez-Del Carpio, R.,Silverstein, T.D.,Lone, S.,Johnson, R.E.,Prakash, L.,Prakash, S.,Aggarwal, A.K.	Role of human DNA polymerase kappa in extension opposite from a cis-syn thymine dimer.	J.Mol.Biol.	2011	408	252	261
3QCD	21882820	Human receptor protein tyrosine phosphatase gamma, domain 1, in complex with vanadate, trigonal crystal form	2011-01-16	2011-12-28	Sheriff, S.,Beno, B.R.,Zhai, W.,Kostich, W.A.,McDonnell, P.A.,Kish, K.,Goldfarb, V.,Gao, M.,Kiefer, S.E.,Yanchunas, J.,Huang, Y.,Shi, S.,Zhu, S.,Dzierba, C.,Bronson, J.,Macor, J.E.,Appiah, K.K.,Westphal, R.S.,O'Connell, J.,Gerritz, S.W.	Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands  that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop	J.Med.Chem.	2011	54	6548	6562
3QCE	21882820	Human receptor protein tyrosine phosphatase gamma, domain 1, in complex with 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid via soaking	2011-01-16	2011-12-28	Sheriff, S.,Beno, B.R.,Zhai, W.,Kostich, W.A.,McDonnell, P.A.,Kish, K.,Goldfarb, V.,Gao, M.,Kiefer, S.E.,Yanchunas, J.,Huang, Y.,Shi, S.,Zhu, S.,Dzierba, C.,Bronson, J.,Macor, J.E.,Appiah, K.K.,Westphal, R.S.,O'Connell, J.,Gerritz, S.W.	Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands  that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop	J.Med.Chem.	2011	54	6548	6562
3QCC	21882820	Human receptor protein tyrosine phosphatase gamma, domain 1, in complex with vanadate, orthorhombic crystal form	2011-01-16	2011-12-28	Sheriff, S.,Beno, B.R.,Zhai, W.,Kostich, W.A.,McDonnell, P.A.,Kish, K.,Goldfarb, V.,Gao, M.,Kiefer, S.E.,Yanchunas, J.,Huang, Y.,Shi, S.,Zhu, S.,Dzierba, C.,Bronson, J.,Macor, J.E.,Appiah, K.K.,Westphal, R.S.,O'Connell, J.,Gerritz, S.W.	Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands  that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop	J.Med.Chem.	2011	54	6548	6562
3U1Y	22175825	Potent Inhibitors of LpxC for the Treatment of Gram-Negative Infections	2011-09-30	2012-01-04	Brown, M.F.,Reilly, U.,Abramite, J.A.,Arcari, J.T.,Oliver, R.,Barham, R.A.,Che, Y.,Chen, J.M.,Collantes, E.M.,Chung, S.W.,Desbonnet, C.,Doty, J.,Doroski, M.,Engtrakul, J.J.,Harris, T.M.,Huband, M.,Knafels, J.D.,Leach, K.L.,Liu, S.,Marfat, A.,Marra, A.,McElroy, E.,Melnick, M.,Menard, C.A.,Montgomery, J.I.,Mullins, L.,Noe, M.C.,O'Donnell, J.,Penzien, J.,Plummer, M.S.,Price, L.M.,Shanmugasundaram, V.,Thoma, C.,Uccello, D.P.,Warmus, J.S.,Wishka, D.G.	Potent inhibitors of LpxC for the treatment of Gram-negative infections.	J.Med.Chem.	2012	55	914	923
3Q8A	22855243	Crystal structure of WT Protective Antigen (pH 5.5)	2011-01-06	2012-01-18	Rajapaksha, M.,Lovell, S.,Janowiak, B.E.,Andra, K.K.,Battaile, K.P.,Bann, J.G.	pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2.	Protein Sci.	2012	21	1467	1480
3UFL	22130130	Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency	2011-11-01	2012-01-18	Stachel, S.J.,Steele, T.G.,Petrocchi, A.,Haugabook, S.J.,McGaughey, G.,Katharine Holloway, M.,Allison, T.,Munshi, S.,Zuck, P.,Colussi, D.,Tugasheva, K.,Wolfe, A.,Graham, S.L.,Vacca, J.P.	Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency.	Bioorg.Med.Chem.Lett.	2012	22	240	244
3UUO	22222034	The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia	2011-11-28	2012-01-25	Ho, G.D.,Yang, S.W.,Smotryski, J.,Bercovici, A.,Nechuta, T.,Smith, E.M.,McElroy, W.,Tan, Z.,Tulshian, D.,McKittrick, B.,Greenlee, W.J.,Hruza, A.,Xiao, L.,Rindgen, D.,Mullins, D.,Guzzi, M.,Zhang, X.,Bleickardt, C.,Hodgson, R.	The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.	Bioorg.Med.Chem.Lett.	2012	22	1019	1022
3UPH	22220815	Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors	2011-11-18	2012-01-25	Velazquez, F.,Venkatraman, S.,Lesburg, C.A.,Duca, J.,Rosenblum, S.B.,Kozlowski, J.A.,Njoroge, F.G.	Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors.	Org.Lett.	2012	14	556	559
3TGG	21955943	A novel series of potent and selective PDE5 inhibitor2	2011-08-17	2012-01-25	Hughes, R.O.,Maddux, T.,Joseph Rogier, D.,Lu, S.,Walker, J.K.,Jon Jacobsen, E.,Rumsey, J.M.,Zheng, Y.,Macinnes, A.,Bond, B.R.,Han, S.	Investigation of the pyrazinones as PDE5 inhibitors: evaluation of regioisomeric projections into the solvent region.	Bioorg.Med.Chem.Lett.	2011	21	6348	6352
3QBJ		Crystal structure of dipeptidyl peptidase IV in complex with inhibitor	2011-01-13	2012-01-25	Liu, S.P.	Crystal structure of dipeptidyl peptidase IV in complex with inhibitor	To be Published	0	0	0	0
3UWO	22243413	Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation	2011-12-02	2012-02-01	Choi, J.Y.,Plummer, M.S.,Starr, J.,Desbonnet, C.R.,Soutter, H.,Chang, J.,Miller, J.R.,Dillman, K.,Miller, A.A.,Roush, W.R.	Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.	J.Med.Chem.	2012	55	852	870
3UWK	22243413	Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation	2011-12-02	2012-02-01	Choi, J.Y.,Plummer, M.S.,Starr, J.,Desbonnet, C.R.,Soutter, H.,Chang, J.,Miller, J.R.,Dillman, K.,Miller, A.A.,Roush, W.R.	Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.	J.Med.Chem.	2012	55	852	870
3UHM	22257165	UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase in complex with inhibitor	2011-11-03	2012-02-01	Montgomery, J.I.,Brown, M.F.,Reilly, U.,Price, L.M.,Abramite, J.A.,Arcari, J.,Barham, R.,Che, Y.,Chen, J.M.,Chung, S.W.,Collantes, E.M.,Desbonnet, C.,Doroski, M.,Doty, J.,Engtrakul, J.J.,Harris, T.M.,Huband, M.,Knafels, J.D.,Leach, K.L.,Liu, S.,Marfat, A.,McAllister, L.,McElroy, E.,Menard, C.A.,Mitton-Fry, M.,Mullins, L.,Noe, M.C.,O'Donnell, J.,Oliver, R.,Penzien, J.,Plummer, M.,Shanmugasundaram, V.,Thoma, C.,Tomaras, A.P.,Uccello, D.P.,Vaz, A.,Wishka, D.G.	Pyridone methylsulfone hydroxamate LpxC inhibitors for the treatment of serious gram-negative infections.	J.Med.Chem.	2012	55	1662	1670
3TYQ	22247956	SAR development and discovery of potent indole-based inhibitors of the hepatitis c virus NS5B polymerase	2011-09-26	2012-02-01	Chen, K.X.,Lesburg, C.A.,Vibulbhan, B.,Yang, W.,Chan, T.Y.,Venkatraman, S.,Velazquez, F.,Zeng, Q.,Bennett, F.,Anilkumar, G.N.,Duca, J.,Jiang, Y.,Pinto, P.,Wang, L.,Huang, Y.,Selyutin, O.,Gavalas, S.,Pu, H.,Agrawal, S.,Feld, B.,Huang, H.C.,Li, C.,Cheng, K.C.,Shih, N.Y.,Kozlowski, J.A.,Rosenblum, S.B.,Njoroge, F.G.	A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.	J.Med.Chem.	2012	55	2089	2101
3QWR	22325775	Crystal structure of IL-23 in complex with an adnectin	2011-02-28	2012-02-01	Ramamurthy, V.,Krystek, S.R.,Bush, A.,Wei, A.,Emanuel, S.L.,Das Gupta, R.,Janjua, A.,Cheng, L.,Murdock, M.,Abramczyk, B.,Cohen, D.,Lin, Z.,Morin, P.,Davis, J.H.,Dabritz, M.,McLaughlin, D.C.,Russo, K.A.,Chao, G.,Wright, M.C.,Jenny, V.A.,Engle, L.J.,Furfine, E.,Sheriff, S.	Structures of adnectin/protein complexes reveal an expanded binding footprint.	Structure	2012	20	259	269
3R7O	21247903	Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-2461 analog	2011-03-22	2012-02-01	Rickert, K.W.,Patel, S.B.,Allison, T.J.,Byrne, N.J.,Darke, P.L.,Ford, R.E.,Guerin, D.J.,Hall, D.L.,Kornienko, M.,Lu, J.,Munshi, S.K.,Reid, J.C.,Shipman, J.M.,Stanton, E.F.,Wilson, K.J.,Young, J.R.,Soisson, S.M.,Lumb, K.J.	Structural basis for selective small molecule kinase inhibition of activated c-Met.	J.Biol.Chem.	2011	286	11218	11225
3TYV	22148957	SAR development and discovery of potent indole-based inhibitors of the hepatitis C virus NS5B polymerase	2011-09-26	2012-02-01	Chen, K.X.,Vibulbhan, B.,Yang, W.,Sannigrahi, M.,Velazquez, F.,Chan, T.Y.,Venkatraman, S.,Anilkumar, G.N.,Zeng, Q.,Bennet, F.,Jiang, Y.,Lesburg, C.A.,Duca, J.,Pinto, P.,Gavalas, S.,Huang, Y.,Wu, W.,Selyutin, O.,Agrawal, S.,Feld, B.,Huang, H.C.,Li, C.,Cheng, K.C.,Shih, N.Y.,Kozlowski, J.A.,Rosenblum, S.B.,Njoroge, F.G.	Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.	J.Med.Chem.	2012	55	754	765
3U6K	21999529	Ef-tu (escherichia coli) in complex with nvp-ldk733	2011-10-12	2012-02-08	LaMarche, M.J.,Leeds, J.A.,Amaral, K.,Brewer, J.T.,Bushell, S.M.,Dewhurst, J.M.,Dzink-Fox, J.,Gangl, E.,Goldovitz, J.,Jain, A.,Mullin, S.,Neckermann, G.,Osborne, C.,Palestrant, D.,Patane, M.A.,Rann, E.M.,Sachdeva, M.,Shao, J.,Tiamfook, S.,Whitehead, L.,Yu, D.	Antibacterial optimization of 4-aminothiazolyl analogues of the natural product GE2270 A: identification of the cycloalkylcarboxylic acids.	J.Med.Chem.	2011	54	8099	8109
3U6B	21999529	Ef-tu (escherichia coli) in complex with nvp-ldi028	2011-10-12	2012-02-08	LaMarche, M.J.,Leeds, J.A.,Amaral, K.,Brewer, J.T.,Bushell, S.M.,Dewhurst, J.M.,Dzink-Fox, J.,Gangl, E.,Goldovitz, J.,Jain, A.,Mullin, S.,Neckermann, G.,Osborne, C.,Palestrant, D.,Patane, M.A.,Rann, E.M.,Sachdeva, M.,Shao, J.,Tiamfook, S.,Whitehead, L.,Yu, D.	Antibacterial optimization of 4-aminothiazolyl analogues of the natural product GE2270 A: identification of the cycloalkylcarboxylic acids.	J.Med.Chem.	2011	54	8099	8109
3VEY	22298776	glucokinase in complex with glucose and ATPgS	2012-01-09	2012-02-08	Liu, S.,Ammirati, M.J.,Song, X.,Knafels, J.D.,Zhang, J.,Greasley, S.E.,Pfefferkorn, J.A.,Qiu, X.	Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.	J.Biol.Chem.	2012	287	13598	13610
3VEV	22298776	Glucokinase in complex with an activator and glucose	2012-01-09	2012-02-08	Liu, S.,Ammirati, M.J.,Song, X.,Knafels, J.D.,Zhang, J.,Greasley, S.E.,Pfefferkorn, J.A.,Qiu, X.	Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.	J.Biol.Chem.	2012	287	13598	13610
3VF6	22298776	Glucokinase in complex with glucose and activator	2012-01-09	2012-02-08	Liu, S.,Ammirati, M.J.,Song, X.,Knafels, J.D.,Zhang, J.,Greasley, S.E.,Pfefferkorn, J.A.,Qiu, X.	Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.	J.Biol.Chem.	2012	287	13598	13610
3Q8E	22855243	Crystal structure of Protective Antigen W346F (pH 8.5)	2011-01-06	2012-02-15	Rajapaksha, M.,Lovell, S.,Janowiak, B.E.,Andra, K.K.,Battaile, K.P.,Bann, J.G.	pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2.	Protein Sci.	2012	21	1467	1480
3Q8B	22855243	Crystal structure of WT Protective Antigen (pH 9.0)	2011-01-06	2012-02-15	Rajapaksha, M.,Lovell, S.,Janowiak, B.E.,Andra, K.K.,Battaile, K.P.,Bann, J.G.	pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2.	Protein Sci.	2012	21	1467	1480
3Q8C	22855243	Crystal structure of Protective Antigen W346F (pH 5.5)	2011-01-06	2012-02-15	Rajapaksha, M.,Lovell, S.,Janowiak, B.E.,Andra, K.K.,Battaile, K.P.,Bann, J.G.	pH effects on binding between the anthrax protective antigen and the host cellular receptor CMG2.	Protein Sci.	2012	21	1467	1480
3R8A	21557540	X-ray crystal structure of the nuclear hormone receptor PPAR-gamma in a complex with a compound with dual PPAR gamma agonism and Angiotensin II Type I receptor antagonism activity	2011-03-23	2012-03-14	Casimiro-Garcia, A.,Filzen, G.F.,Flynn, D.,Bigge, C.F.,Chen, J.,Davis, J.A.,Dudley, D.A.,Edmunds, J.J.,Esmaeil, N.,Geyer, A.,Heemstra, R.J.,Jalaie, M.,Ohren, J.F.,Ostroski, R.,Ellis, T.,Schaum, R.P.,Stoner, C.	Discovery of a Series of Imidazo[4,5-b]pyridines with Dual Activity at Angiotensin II Type 1 Receptor and Peroxisome Proliferator-Activated Receptor-gamma.	J.Med.Chem.	2011	54	4219	4233
4DL1	22352991	Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog	2012-02-05	2012-03-21	Geoghegan, K.F.,Varghese, A.H.,Feng, X.,Bessire, A.J.,Conboy, J.J.,Ruggeri, R.B.,Ahn, K.,Spath, S.N.,Filippov, S.V.,Conrad, S.J.,Carpino, P.A.,Guimaraes, C.R.,Vajdos, F.F.	Deconstruction of activity-dependent covalent modification of heme in human neutrophil myeloperoxidase by multistage mass spectrometry (MS(4)).	Biochemistry	2012	51	2065	2077
3S85	19323562	Discovery of New HIV Protease Inhibitors with Potential for Convenient Dosing and Reduced Side Effects: A-790742 and A-792611.	2011-05-27	2012-04-11	Degoey, D.A.,Grampovnik, D.J.,Flentge, C.A.,Flosi, W.J.,Chen, H.J.,Yeung, C.M.,Randolph, J.T.,Klein, L.L.,Dekhtyar, T.,Colletti, L.,Marsh, K.C.,Stoll, V.,Mamo, M.,Morfitt, D.C.,Nguyen, B.,Schmidt, J.M.,Swanson, S.J.,Mo, H.,Kati, W.M.,Molla, A.,Kempf, D.J.	2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.	J.Med.Chem.	2009	52	2571	2586
3U2Q	22315981	EF-Tu (Escherichia coli) in complex with NVP-LFF571	2011-10-04	2012-05-02	LaMarche, M.J.,Leeds, J.A.,Amaral, A.,Brewer, J.T.,Bushell, S.M.,Deng, G.,Dewhurst, J.M.,Ding, J.,Dzink-Fox, J.,Gamber, G.,Jain, A.,Lee, K.,Lee, L.,Lister, T.,McKenney, D.,Mullin, S.,Osborne, C.,Palestrant, D.,Patane, M.A.,Rann, E.M.,Sachdeva, M.,Shao, J.,Tiamfook, S.,Trzasko, A.,Whitehead, L.,Yifru, A.,Yu, D.,Yan, W.,Zhu, Q.	Discovery of LFF571: an investigational agent for Clostridium difficile infection.	J.Med.Chem.	2012	55	2376	2387
3TEU	22240293	Crystal structure of fibcon	2011-08-15	2012-05-16	Jacobs, S.A.,Diem, M.D.,Luo, J.,Teplyakov, A.,Obmolova, G.,Malia, T.,Gilliland, G.L.,O'Neil, K.T.	Design of novel FN3 domains with high stability by a consensus sequence approach.	Protein Eng.Des.Sel.	2012	25	107	117
4DXD	22440737	Staphylococcal Aureus FtsZ in complex with 723	2012-02-27	2012-05-23	Tan, C.M.,Therien, A.G.,Lu, J.,Lee, S.H.,Caron, A.,Gill, C.J.,Lebeau-Jacob, C.,Benton-Perdomo, L.,Monteiro, J.M.,Pereira, P.M.,Elsen, N.L.,Wu, J.,Deschamps, K.,Petcu, M.,Wong, S.,Daigneault, E.,Kramer, S.,Liang, L.,Maxwell, E.,Claveau, D.,Vaillancourt, J.,Skorey, K.,Tam, J.,Wang, H.,Meredith, T.C.,Sillaots, S.,Wang-Jarantow, L.,Ramtohul, Y.,Langlois, E.,Landry, F.,Reid, J.C.,Parthasarathy, G.,Sharma, S.,Baryshnikova, A.,Lumb, K.J.,Pinho, M.G.,Soisson, S.M.,Roemer, T.	Restoring methicillin-resistant Staphylococcus aureus susceptibility to beta-lactam antibiotics.	Sci Transl Med	2012	4	126	126
2YIY		Crystal structure of compound 8 bound to TAK1-TAB	2011-05-17	2012-05-23	Green, M.P.,Bell, A.,Bess, K.,Brown, D.G.,Campany, K.,Dodd, P.,Hewson, C.,Hughes, S.J.,Kilty, I.,Phillips, C.,Smith, R.T.,Hoorn, W.V.,Jones, L.	The Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors	To be Published	0	0	0	0
4FA0	22923616	Crystal structure of human AdPLA to 2.65 A resolution	2012-05-21	2012-06-06	Pang, X.Y.,Cao, J.,Addington, L.,Lovell, S.,Battaile, K.P.,Zhang, N.,Rao, J.L.,Dennis, E.A.,Moise, A.R.	Structure/Function relationships of adipose phospholipase A2 containing a cys-his-his catalytic triad.	J.Biol.Chem.	2012	287	35260	35274
3S9S	21798739	Ligand binding domain of PPARgamma complexed with a benzimidazole partial agonist	2011-06-02	2012-06-06	Sime, M.,Allan, A.C.,Chapman, P.,Fieldhouse, C.,Giblin, G.M.,Healy, M.P.,Lambert, M.H.,Leesnitzer, L.M.,Lewis, A.,Merrihew, R.V.,Rutter, R.A.,Sasse, R.,Shearer, B.G.,Wilson, T.M.,Xu, R.X.,Virley, D.J.	Discovery of GSK1997132B a novel centrally penetrant benzimidazole PPARgamma partial agonist.	Bioorg.Med.Chem.Lett.	2011	21	5568	5572
2YJS		Structure of C1156Y Mutant Anaplastic Lymphoma Kinase	2011-05-23	2012-06-06	Mctigue, M.,Deng, Y.,Liu, W.,Brooun, A.	Structure of C1156Y Mutant Anaplastic Lymphoma Kinase	To be Published	0	0	0	0
2YJR		Structure of F1174L Mutant Anaplastic Lymphoma Kinase	2011-05-23	2012-06-06	Mctigue, M.,Deng, Y.,Liu, W.,Brooun, A.	Structure of F1174L Mutant Anaplastic Lymphoma Kinase	To be Published	0	0	0	0
4EAM	22655749	1.70A resolution structure of apo beta-glycosidase (W33G) from sulfolobus solfataricus	2012-03-22	2012-06-13	Deckert, K.,Budiardjo, S.J.,Brunner, L.C.,Lovell, S.,Karanicolas, J.	Designing allosteric control into enzymes by chemical rescue of structure.	J.Am.Chem.Soc.	2012	134	10055	10060
4EAN	22655749	1.75A resolution structure of indole bound beta-glycosidase (W33G) from sulfolobus solfataricus	2012-03-22	2012-06-13	Deckert, K.,Budiardjo, S.J.,Brunner, L.C.,Lovell, S.,Karanicolas, J.	Designing allosteric control into enzymes by chemical rescue of structure.	J.Am.Chem.Soc.	2012	134	10055	10060
4DTK	22727640	Novel and selective pan-PIM kinase inhibitor	2012-02-21	2012-07-11	Dakin, L.A.,Block, M.H.,Chen, H.,Code, E.,Dowling, J.E.,Feng, X.,Ferguson, A.D.,Green, I.,Hird, A.W.,Howard, T.,Keeton, E.K.,Lamb, M.L.,Lyne, P.D.,Pollard, H.,Read, J.,Wu, A.J.,Zhang, T.,Zheng, X.	Discovery of novel benzylidene-1,3-thiazolidine-2,4-diones as potent and selective inhibitors of the PIM-1, PIM-2, and PIM-3 protein kinases.	Bioorg.Med.Chem.Lett.	2012	22	4599	4604
4E6K	22812654	2.0 A resolution structure of Pseudomonas aeruginosa bacterioferritin (BfrB) in complex with bacterioferritin associated ferredoxin (Bfd)	2012-03-15	2012-08-01	Yao, H.,Wang, Y.,Lovell, S.,Kumar, R.,Ruvinsky, A.M.,Battaile, K.P.,Vakser, I.A.,Rivera, M.	The Structure of the BfrB-Bfd Complex Reveals Protein-Protein Interactions Enabling Iron Release from Bacterioferritin.	J.Am.Chem.Soc.	2012	134	13470	13481
4GDY		Kynurenine Aminotransferase II inhibitors	2012-08-01	2012-08-29	Verhoest, P.R.,Henderson, J.L.,Sawant-Basak, A.,Tuttle, J.B.,Dounay, A.B.,McAllister, L.A.,Pandit, J.,Rong, S.,Hou, X.,Bechle, B.,Parikh, V.,Evrard, E.,Ghosh, S.,Salafia, M.A.,Rago, B.,Obach, R.,Fonseca, K.R.,Chang, C.	Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics	MEDCHEMCOMM	2012	0	0	0
3TUD	22759374	Crystal structure of SYK kinase domain with N-(4-methyl-3-(8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)phenyl)-3-(trifluoromethyl)benzamide	2011-09-16	2012-08-29	Lovering, F.,McDonald, J.,Whitlock, G.A.,Glossop, P.A.,Phillips, C.,Bent, A.,Sabnis, Y.,Ryan, M.,Fitz, L.,Lee, J.,Chang, J.S.,Han, S.,Kurumbail, R.,Thorarensen, A.	Identification of Type-II Inhibitors Using Kinase Structures.	Chem.Biol.Drug Des.	2012	80	657	664
3TUC	22759374	Crystal structure of SYK kinase domain with 1-benzyl-N-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide	2011-09-16	2012-08-29	Lovering, F.,McDonald, J.,Whitlock, G.A.,Glossop, P.A.,Phillips, C.,Bent, A.,Sabnis, Y.,Ryan, M.,Fitz, L.,Lee, J.,Chang, J.S.,Han, S.,Kurumbail, R.,Thorarensen, A.	Identification of Type-II Inhibitors Using Kinase Structures.	Chem.Biol.Drug Des.	2012	80	657	664
3TUB	22759374	Crystal structure of SYK kinase domain with 1-(5-(6,7-dimethoxyquinolin-4-yloxy)pyridin-2-yl)-3-((1R,2S)-2-phenylcyclopropyl)urea	2011-09-16	2012-08-29	Lovering, F.,McDonald, J.,Whitlock, G.A.,Glossop, P.A.,Phillips, C.,Bent, A.,Sabnis, Y.,Ryan, M.,Fitz, L.,Lee, J.,Chang, J.S.,Han, S.,Kurumbail, R.,Thorarensen, A.	Identification of Type-II Inhibitors Using Kinase Structures.	Chem.Biol.Drug Des.	2012	80	657	664
4F49	22915796	2.25A resolution structure of Transmissible Gastroenteritis Virus Protease containing a covalently bound Dipeptidyl Inhibitor	2012-05-10	2012-09-05	Kim, Y.,Lovell, S.,Tiew, K.C.,Mandadapu, S.R.,Alliston, K.R.,Battaile, K.P.,Groutas, W.C.,Chang, K.O.	Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.	J.Virol.	2012	86	11754	11762
4DCD	22915796	1.6A resolution structure of PolioVirus 3C Protease Containing a covalently bound dipeptidyl inhibitor	2012-01-17	2012-09-05	Kim, Y.,Lovell, S.,Tiew, K.C.,Mandadapu, S.R.,Alliston, K.R.,Battaile, K.P.,Groutas, W.C.,Chang, K.O.	Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.	J.Virol.	2012	86	11754	11762
4E5D	22921073	2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex	2012-03-14	2012-09-05	Thorne, N.,Shen, M.,Lea, W.A.,Simeonov, A.,Lovell, S.,Auld, D.S.,Inglese, J.	Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.	Chem.Biol.	2012	19	1060	1072
4EWS	22961980	Crystal structure of cholesteryl ester transfer protein in complex with inhibitors	2012-04-27	2012-09-05	Liu, S.,Mistry, A.,Reynolds, J.M.,Lloyd, D.B.,Griffor, M.C.,Perry, D.A.,Ruggeri, R.B.,Clark, R.W.,Qiu, X.	Crystal structures of cholesteryl ester transfer protein in complex with inhibitors.	J.Biol.Chem.	2012	287	37321	37329
3UR6	22915796	1.5A resolution structure of apo Norwalk Virus Protease	2011-11-21	2012-09-05	Kim, Y.,Lovell, S.,Tiew, K.C.,Mandadapu, S.R.,Alliston, K.R.,Battaile, K.P.,Groutas, W.C.,Chang, K.O.	Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.	J.Virol.	2012	86	11754	11762
3UR9	22915796	1.65A resolution structure of Norwalk Virus Protease Containing a covalently bound dipeptidyl inhibitor	2011-11-21	2012-09-05	Kim, Y.,Lovell, S.,Tiew, K.C.,Mandadapu, S.R.,Alliston, K.R.,Battaile, K.P.,Groutas, W.C.,Chang, K.O.	Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.	J.Virol.	2012	86	11754	11762
4EBB	22952628	Structure of DPP2	2012-03-23	2012-09-19	Bezerra, G.A.,Dobrovetsky, E.,Dong, A.,Seitova, A.,Crombett, L.,Shewchuk, L.M.,Hassell, A.M.,Sweitzer, S.M.,Sweitzer, T.D.,McDevitt, P.J.,Johanson, K.O.,Kennedy-Wilson, K.M.,Cossar, D.,Bochkarev, A.,Gruber, K.,Dhe-Paganon, S.	Structures of Human DPP7 Reveal the Molecular Basis of Specific Inhibition and the Architectural Diversity of Proline-Specific Peptidases.	Plos One	2012	7	0	0
4FN5	22970117	ELONGATION FACTOR G 1 (PSEUDOMONAS AERUGINOSA) IN COMPLEX WITH Argyrin B	2012-06-19	2012-09-26	Nyfeler, B.,Hoepfner, D.,Palestrant, D.,Kirby, C.A.,Whitehead, L.,Yu, R.,Deng, G.,Caughlan, R.E.,Woods, A.L.,Jones, A.K.,Barnes, S.W.,Walker, J.R.,Gaulis, S.,Hauy, E.,Brachmann, S.M.,Krastel, P.,Studer, C.,Riedl, R.,Estoppey, D.,Aust, T.,Movva, N.R.,Wang, Z.,Salcius, M.,Michaud, G.A.,McAllister, G.,Murphy, L.O.,Tallarico, J.A.,Wilson, C.J.,Dean, C.R.	Identification of elongation factor g as the conserved cellular target of argyrin B.	Plos One	2012	7	0	0
4ASE	22988103	CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH TIVOZANIB (AV-951)	2012-04-30	2012-09-26	Mctigue, M.,Murray, B.W.,Chen, J.H.,Deng, Y.,Solowiej, J.,Kania, R.S.	Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.	Proc.Natl.Acad.Sci.USA	2012	109	18281	0
4E20	22995073	Structure of mouse Tyk-2 complexed to a 3-aminoindazole inhibitor	2012-03-07	2012-10-03	Argiriadi, M.A.,Goedken, E.R.,Banach, D.,Borhani, D.W.,Burchat, A.,Dixon, R.W.,Marcotte, D.,Overmeyer, G.,Pivorunas, V.,Sadhukhan, R.,Sousa, S.,Moore, N.S.,Tomlinson, M.,Voss, J.,Wang, L.,Wishart, N.,Woller, K.,Talanian, R.V.	Enabling structure-based drug design of Tyk2 through co-crystallization with a stabilizing aminoindazole inhibitor.	Bmc Struct.Biol.	2012	12	22	22
3VWJ	22995911	Ternary crystal structure of the human NKT TCR-CD1d-C20:2 complex	2012-08-24	2012-10-03	Wun, K.S.,Ross, F.,Patel, O.,Besra, G.S.,Porcelli, S.A.,Richardson, S.K.,Keshipeddy, S.,Howell, A.R.,Godfrey, D.I.,Rossjohn, J.	Human and mouse type I natural killer T cell antigen receptors exhibit different fine specificities for CD1d-antigen complex	J.Biol.Chem.	2012	287	39139	39148
4E3Q	23012440	PMP-bound form of Aminotransferase crystal structure from Vibrio fluvialis	2012-03-10	2012-10-10	Midelfort, K.S.,Kumar, R.,Han, S.,Karmilowicz, M.J.,McConnell, K.,Gehlhaar, D.K.,Mistry, A.,Chang, J.S.,Anderson, M.,Villalobos, A.,Minshull, J.,Govindarajan, S.,Wong, J.W.	Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin.	Protein Eng.Des.Sel.	2013	26	25	33
4E3R	23012440	PLP-bound aminotransferase mutant crystal structure from Vibrio fluvialis	2012-03-10	2012-10-10	Midelfort, K.S.,Kumar, R.,Han, S.,Karmilowicz, M.J.,McConnell, K.,Gehlhaar, D.K.,Mistry, A.,Chang, J.S.,Anderson, M.,Villalobos, A.,Minshull, J.,Govindarajan, S.,Wong, J.W.	Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin.	Protein Eng.Des.Sel.	2013	26	25	33
4FSF	22892121	Crystal structure of Pseudomonas aeruginosa PBP3 complexed with compound 14	2012-06-27	2012-10-17	Mitton-Fry, M.J.,Arcari, J.T.,Brown, M.F.,Casavant, J.M.,Finegan, S.M.,Flanagan, M.E.,Gao, H.,George, D.M.,Gerstenberger, B.S.,Han, S.,Hardink, J.R.,Harris, T.M.,Hoang, T.,Huband, M.D.,Irvine, R.,Lall, M.S.,Megan Lemmon, M.,Li, C.,Lin, J.,McCurdy, S.P.,Mueller, J.P.,Mullins, L.,Niosi, M.,Noe, M.C.,Pattavina, D.,Penzien, J.,Plummer, M.S.,Risley, H.,Schuff, B.P.,Shanmugasundaram, V.,Starr, J.T.,Sun, J.,Winton, J.,Young, J.A.	Novel monobactams utilizing a siderophore uptake mechanism for the treatment of gram-negative infections.	Bioorg.Med.Chem.Lett.	2012	22	5989	5994
4H3J	22989333	Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile	2012-09-13	2012-10-17	Mandal, M.,Zhu, Z.,Cumming, J.N.,Liu, X.,Strickland, C.,Mazzola, R.D.,Caldwell, J.P.,Leach, P.,Grzelak, M.,Hyde, L.,Zhang, Q.,Terracina, G.,Zhang, L.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Cox, K.,Orth, P.,Buevich, A.,Voigt, J.,Wang, H.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Parker, E.M.,Stamford, A.W.	Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.	J.Med.Chem.	2012	55	9331	9345
4GSY	23043329	Crystal structure of thymidylate kinase from Staphylococcus aureus bound to inhibitor.	2012-08-28	2012-10-24	Martinez-Botella, G.,Breen, J.N.,Duffy, J.E.,Dumas, J.,Geng, B.,Gowers, I.K.,Green, O.M.,Guler, S.,Hentemann, M.F.,Hernandez-Juan, F.A.,Joseph-McCarthy, D.,Kawatkar, S.,Larsen, N.A.,Lazari, O.,Loch, J.T.,Macritchie, J.A.,McKenzie, A.R.,Newman, J.V.,Olivier, N.B.,Otterson, L.G.,Owens, A.P.,Read, J.,Sheppard, D.W.,Keating, T.A.	Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (TMK).	J.Med.Chem.	2012	55	10010	10021
4H3G	22989333	Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile	2012-09-13	2012-11-07	Mandal, M.,Zhu, Z.,Cumming, J.N.,Liu, X.,Strickland, C.,Mazzola, R.D.,Caldwell, J.P.,Leach, P.,Grzelak, M.,Hyde, L.,Zhang, Q.,Terracina, G.,Zhang, L.,Chen, X.,Kuvelkar, R.,Kennedy, M.E.,Favreau, L.,Cox, K.,Orth, P.,Buevich, A.,Voigt, J.,Wang, H.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Parker, E.M.,Stamford, A.W.	Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.	J.Med.Chem.	2012	55	9331	9345
4GE9	24900560	Kynurenine Aminotransferase II Inhibitors	2012-08-01	2012-11-07	Tuttle, J.B.,Anderson, M.,Bechle, B.M.,Campbell, B.M.,Chang, C.,Dounay, A.B.,Evrard, E.,Fonseca, K.R.,Gan, X.,Ghosh, S.,Horner, W.,James, L.C.,Kim, J.Y.,McAllister, L.A.,Pandit, J.,Parikh, V.D.,Rago, B.J.,Salafia, M.A.,Strick, C.A.,Zawadzke, L.E.,Verhoest, P.R.	Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.	ACS Med Chem Lett	2013	4	37	40
4GE7	24900560	Kynurenine Aminotransferase II Inhibitors	2012-08-01	2012-11-07	Tuttle, J.B.,Anderson, M.,Bechle, B.M.,Campbell, B.M.,Chang, C.,Dounay, A.B.,Evrard, E.,Fonseca, K.R.,Gan, X.,Ghosh, S.,Horner, W.,James, L.C.,Kim, J.Y.,McAllister, L.A.,Pandit, J.,Parikh, V.D.,Rago, B.J.,Salafia, M.A.,Strick, C.A.,Zawadzke, L.E.,Verhoest, P.R.	Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.	ACS Med Chem Lett	2013	4	37	40
4GE4	24900560	Kynurenine Aminotransferase II Inhibitors	2012-08-01	2012-11-07	Tuttle, J.B.,Anderson, M.,Bechle, B.M.,Campbell, B.M.,Chang, C.,Dounay, A.B.,Evrard, E.,Fonseca, K.R.,Gan, X.,Ghosh, S.,Horner, W.,James, L.C.,Kim, J.Y.,McAllister, L.A.,Pandit, J.,Parikh, V.D.,Rago, B.J.,Salafia, M.A.,Strick, C.A.,Zawadzke, L.E.,Verhoest, P.R.	Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.	ACS Med Chem Lett	2013	4	37	40
4HCV	23098091	Crystal structure of ITK in complex with compound 53	2012-10-01	2012-11-14	Zapf, C.W.,Gerstenberger, B.S.,Xing, L.,Limburg, D.C.,Anderson, D.R.,Caspers, N.,Han, S.,Aulabaugh, A.,Kurumbail, R.,Shakya, S.,Li, X.,Spaulding, V.,Czerwinski, R.M.,Seth, N.,Medley, Q.G.	Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.	J.Med.Chem.	2012	55	10047	10063
4HCU	23098091	Crystal structure of ITK in complext with compound 40	2012-10-01	2012-11-14	Zapf, C.W.,Gerstenberger, B.S.,Xing, L.,Limburg, D.C.,Anderson, D.R.,Caspers, N.,Han, S.,Aulabaugh, A.,Kurumbail, R.,Shakya, S.,Li, X.,Spaulding, V.,Czerwinski, R.M.,Seth, N.,Medley, Q.G.	Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.	J.Med.Chem.	2012	55	10047	10063
4HCT	23098091	Crystal structure of ITK in complex with compound 52	2012-10-01	2012-11-14	Zapf, C.W.,Gerstenberger, B.S.,Xing, L.,Limburg, D.C.,Anderson, D.R.,Caspers, N.,Han, S.,Aulabaugh, A.,Kurumbail, R.,Shakya, S.,Li, X.,Spaulding, V.,Czerwinski, R.M.,Seth, N.,Medley, Q.G.	Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay.	J.Med.Chem.	2012	55	10047	10063
4HL7		Crystal structure of nicotinate phosphoribosyltransferase (target NYSGR-026035) from Vibrio cholerae	2012-10-16	2012-11-14	Mulichak, A.M.,Sauder, J.M.,Keefe, L.J.,Burley, S.K.,Almo, S.C.	Crystal structure of nicotinate phosphoribosyltransferase (target NYSGR-026035) from Vibrio cholerae	To be Published	0	0	0	0
4GLR	23148212	Structure of the anti-ptau Fab (pT231/pS235_1) in complex with phosphoepitope pT231/pS235	2012-08-14	2012-11-21	Shih, H.H.,Tu, C.,Cao, W.,Klein, A.,Ramsey, R.,Fennell, B.J.,Lambert, M.,Ni Shuilleabhain, D.,Autin, B.,Kouranova, E.,Laxmanan, S.,Braithwaite, S.,Wu, L.,Ait-Zahra, M.,Milici, A.J.,Dumin, J.A.,Lavallie, E.R.,Arai, M.,Corcoran, C.,Paulsen, J.E.,Gill, D.,Cunningham, O.,Bard, J.,Mosyak, L.,Finlay, W.J.	An Ultra-specific Avian Antibody to Phosphorylated Tau Protein Reveals a Unique Mechanism for Phosphoepitope Recognition.	J.Biol.Chem.	2012	287	44425	44434
4H1J	23153798	Crystal structure of PYK2 with the pyrazole 13a	2012-09-10	2012-11-28	Bhattacharya, S.K.,Aspnes, G.E.,Bagley, S.W.,Boehm, M.,Brosius, A.D.,Buckbinder, L.,Chang, J.S.,Dibrino, J.,Eng, H.,Frederick, K.S.,Griffith, D.A.,Griffor, M.C.,Guimaraes, C.R.,Guzman-Perez, A.,Han, S.,Kalgutkar, A.S.,Klug-McLeod, J.,Garcia-Irizarry, C.,Li, J.,Lippa, B.,Price, D.A.,Southers, J.A.,Walker, D.P.,Wei, L.,Xiao, J.,Zawistoski, M.P.,Zhao, X.	Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.	Bioorg.Med.Chem.Lett.	2012	22	7523	7529
4H1M	23153798	Crystal structure of PYK2 with the indole 10c	2012-09-10	2012-11-28	Bhattacharya, S.K.,Aspnes, G.E.,Bagley, S.W.,Boehm, M.,Brosius, A.D.,Buckbinder, L.,Chang, J.S.,Dibrino, J.,Eng, H.,Frederick, K.S.,Griffith, D.A.,Griffor, M.C.,Guimaraes, C.R.,Guzman-Perez, A.,Han, S.,Kalgutkar, A.S.,Klug-McLeod, J.,Garcia-Irizarry, C.,Li, J.,Lippa, B.,Price, D.A.,Southers, J.A.,Walker, D.P.,Wei, L.,Xiao, J.,Zawistoski, M.P.,Zhao, X.	Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.	Bioorg.Med.Chem.Lett.	2012	22	7523	7529
4H6J	23033253	Identification of Cys 255 in HIF-1 as a novel site for development of covalent inhibitors of HIF-1 /ARNT PasB domain protein-protein interaction.	2012-09-19	2012-12-05	Cardoso, R.,Love, R.,Nilsson, C.L.,Bergqvist, S.,Nowlin, D.,Yan, J.,Liu, K.K.,Zhu, J.,Chen, P.,Deng, Y.L.,Dyson, H.J.,Greig, M.J.,Brooun, A.	Identification of Cys255 in HIF-1 alpha as a novel site for development of covalent inhibitors of HIF-1 alpha /ARNT PasB domain protein-protein interaction.	Protein Sci.	2012	21	1885	1896
4G5G	22812377	ef-tu (Escherichia coli) complexed with nvp-ldu796	2012-07-17	2012-12-26	LaMarche, M.J.,Leeds, J.A.,Dzink-Fox, J.,Gangl, E.,Krastel, P.,Neckermann, G.,Palestrant, D.,Patane, M.A.,Rann, E.M.,Tiamfook, S.,Yu, D.	Antibiotic optimization and chemical structure stabilization of thiomuracin A.	J.Med.Chem.	2012	55	6934	6941
2YNH	23137340	HIV-1 Reverse Transcriptase in complex with inhibitor GSK500	2012-10-14	2013-01-09	Chong, P.,Sebahar, P.,Youngman, M.,Garrido, D.,Zhang, H.,Stewart, E.L.,Nolte, R.T.,Wang, L.,Ferris, R.G.,Edelstein, M.,Weaver, K.,Mathis, A.,Peat, A.	Rational Design of Potent Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase.	J.Med.Chem.	2012	55	10601	0
4I1Z	23273428	Crystal structure of the monomeric (V948R) form of the gefitinib/erlotinib resistant EGFR kinase domain L858R+T790M	2012-11-21	2013-01-16	Gajiwala, K.S.,Feng, J.,Ferre, R.,Ryan, K.,Brodsky, O.,Weinrich, S.,Kath, J.C.,Stewart, A.	Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.	Structure	2013	21	209	219
4I20	23273428	Crystal structure of monomeric (V948R) primary oncogenic mutant L858R EGFR kinase domain	2012-11-21	2013-01-16	Gajiwala, K.S.,Feng, J.,Ferre, R.,Ryan, K.,Brodsky, O.,Weinrich, S.,Kath, J.C.,Stewart, A.	Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.	Structure	2013	21	209	219
4I22	23273428	Structure of the monomeric (V948R)gefitinib/erlotinib resistant double mutant (L858R+T790M) EGFR kinase domain co-crystallized with gefitinib	2012-11-21	2013-01-16	Gajiwala, K.S.,Feng, J.,Ferre, R.,Ryan, K.,Brodsky, O.,Weinrich, S.,Kath, J.C.,Stewart, A.	Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.	Structure	2013	21	209	219
4I21	23273428	Crystal structure of L858R + T790M EGFR kinase domain in complex with MIG6 peptide	2012-11-21	2013-01-16	Gajiwala, K.S.,Feng, J.,Ferre, R.,Ryan, K.,Brodsky, O.,Weinrich, S.,Kath, J.C.,Stewart, A.	Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.	Structure	2013	21	209	219
4HZS	23342057	Crystal structure of Ack1 kinase domain with C-terminal SH3 domain	2012-11-15	2013-02-06	Gajiwala, K.S.,Maegley, K.,Ferre, R.,He, Y.A.,Yu, X.	Ack1: activation and regulation by allostery.	Plos One	2013	8	0	0
4FF8	23312472	Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky)	2012-05-31	2013-03-13	Powell, N.A.,Hoffman, J.K.,Ciske, F.L.,Kaufman, M.D.,Kohrt, J.T.,Quin, J.,Sheehan, D.J.,Delaney, A.,Baxi, S.M.,Catana, C.,McConnell, P.,Ohren, J.,Perrin, L.A.,Edmunds, J.J.	Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.	Bioorg.Med.Chem.Lett.	2013	23	1046	1050
4FEQ	23312472	Inhibitor bound structure of the kinase domain of the murine receptor tyrosine kinase TYRO3 (Sky)	2012-05-30	2013-03-13	Powell, N.A.,Hoffman, J.K.,Ciske, F.L.,Kaufman, M.D.,Kohrt, J.T.,Quin, J.,Sheehan, D.J.,Delaney, A.,Baxi, S.M.,Catana, C.,McConnell, P.,Ohren, J.,Perrin, L.A.,Edmunds, J.J.	Highly selective 2,4-diaminopyrimidine-5-carboxamide inhibitors of Sky kinase.	Bioorg.Med.Chem.Lett.	2013	23	1046	1050
4GEB	23466229	Kynurenine Aminotransferase II Inhibitors	2012-08-01	2013-03-20	Dounay, A.B.,Anderson, M.,Bechle, B.M.,Evrard, E.,Gan, X.,Kim, J.Y.,McAllister, L.A.,Pandit, J.,Rong, S.,Salafia, M.A.,Tuttle, J.B.,Zawadzke, L.E.,Verhoest, P.R.	PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency.	Bioorg.Med.Chem.Lett.	2013	23	1961	1966
4EDQ		MBP-fusion protein of myosin-binding protein c residues 149-269	2012-03-27	2013-03-20	Rebowski, G.,Boczkowska, M.,Dominguez, R.	MBP-fusion protein of myosin-binding protein c residues 149-269	To be Published	0	0	0	0
4ANQ	24432909	Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib	2012-03-21	2013-03-27	Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.S.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Johnson, P.S.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Li, Q.,Lingardo, L.,Liu, W.,Lu, M.W.,Mctigue, M.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Shen, H.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.	J.Med.Chem.	2014	57	1170	0
4ANL	24432909	Structure of G1269A Mutant Anaplastic Lymphoma Kinase	2012-03-20	2013-03-27	Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.S.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Johnson, P.S.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Li, Q.,Lingardo, L.,Liu, W.,Lu, M.W.,Mctigue, M.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Shen, H.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.	J.Med.Chem.	2014	57	1170	0
4ANS		Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib	2012-03-22	2013-03-27	Mctigue, M.,Deng, Y.,Liu, W.,Brooun, A.	Structure of L1196M,G1269A Double Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib	To be Published	0	0	0	0
4JPO	23644457	5A resolution structure of Proteasome Assembly Chaperone Hsm3 in complex with a C-terminal fragment of Rpt1	2013-03-19	2013-04-10	Park, S.,Li, X.,Kim, H.M.,Singh, C.R.,Tian, G.,Hoyt, M.A.,Lovell, S.,Battaile, K.P.,Zolkiewski, M.,Coffino, P.,Roelofs, J.,Cheng, Y.,Finley, D.	Reconfiguration of the proteasome during chaperone-mediated assembly.	Nature	2013	497	512	516
4FP7		2.2A resolution structure of Proteasome Assembly Chaperone Hsm3	2012-06-21	2013-04-10	Singh, R.,Lovell, S.,Zolkiewski, M.,Battaile, K.P.,Roelofs, J.	2.2A resolution structure of Proteasome Assembly Chaperone Hsm3	To be Published	0	0	0	0
4JIK	23587425	X-RAY Crystal structure of compound 22a (R)-2-(4-chlorophenyl)-8-(piperidin-3-ylamino)imidazo[1,2-c]pyrimidine-5-carboxamide bound to human chk1 kinase domain	2013-03-06	2013-04-17	Meng, Z.,Ciavarri, J.P.,McRiner, A.,Zhao, Y.,Zhao, L.,Reddy, P.A.,Zhang, X.,Fischmann, T.O.,Whitehurst, C.,Arshad Siddiqui, M.	Potency switch between CHK1 and MK2: discovery of imidazo[1,2-a]pyrazine- and imidazo[1,2-c]pyrimidine-based kinase inhibitors.	Bioorg.Med.Chem.Lett.	2013	23	2863	2867
4IW2	23592780	HSA-glucose complex	2013-01-23	2013-04-24	Wang, Y.,Yu, H.,Shi, X.,Luo, Z.,Lin, D.,Huang, M.	Structural mechanism of ring-opening reaction of glucose by human serum albumin	J.Biol.Chem.	2013	288	15980	15987
4JET	23578210	2.2A resolution structure of Holo hemophore HasA from Yersinia pestis	2013-02-27	2013-04-24	Kumar, R.,Lovell, S.,Matsumura, H.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.	Biochemistry	2013	52	2705	2707
4JES	23578210	1.6A resolution Apo structure of the hemophore HasA from Yersinia pestis (Hexagonal Form)	2013-02-27	2013-04-24	Kumar, R.,Lovell, S.,Matsumura, H.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.	Biochemistry	2013	52	2705	2707
4JER	23578210	1.1A resolution Apo structure of the hemophore HasA from Yersinia pestis (Tetragonal Form)	2013-02-27	2013-04-24	Kumar, R.,Lovell, S.,Matsumura, H.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	The Hemophore HasA from Yersinia pestis (HasAyp) Coordinates Hemin with a Single Residue, Tyr75, and with Minimal Conformational Change.	Biochemistry	2013	52	2705	2707
4IQ6	24900653	Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine	2013-01-10	2013-04-24	Tong, Y.,Stewart, K.D.,Florjancic, A.S.,Harlan, J.E.,Merta, P.J.,Przytulinska, M.,Soni, N.,Swinger, K.K.,Zhu, H.,Johnson, E.F.,Shoemaker, A.R.,Penning, T.D.	Azaindole-Based Inhibitors of Cdc7 Kinase: Impact of the Pre-DFG Residue, Val 195.	ACS Med Chem Lett	2013	4	211	215
4IW1	23592780	HSA-fructose complex	2013-01-23	2013-04-24	Wang, Y.,Yu, H.,Shi, X.,Luo, Z.,Lin, D.,Huang, M.	Structural mechanism of ring-opening reaction of glucose by human serum albumin	J.Biol.Chem.	2013	288	15980	15987
4JIB	23582272	Crystal structure of of PDE2-inhibitor complex	2013-03-05	2013-05-01	Plummer, M.S.,Cornicelli, J.,Roark, H.,Skalitzky, D.J.,Stankovic, C.J.,Bove, S.,Pandit, J.,Goodman, A.,Hicks, J.,Shahripour, A.,Beidler, D.,Lu, X.K.,Sanchez, B.,Whitehead, C.,Sarver, R.,Braden, T.,Gowan, R.,Shen, X.Q.,Welch, K.,Ogden, A.,Sadagopan, N.,Baum, H.,Miller, H.,Banotai, C.,Spessard, C.,Lightle, S.	Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors.	Bioorg.Med.Chem.Lett.	2013	23	3438	3442
4HJJ	23549062	Structure Reveals Function of the Dual Variable Domain Immunoglobulin (DVD-Ig) Molecule	2012-10-12	2013-05-08	Jakob, C.G.,Edalji, R.,Judge, R.A.,Digiammarino, E.,Li, Y.,Gu, J.,Ghayur, T.	Structure reveals function of the dual variable domain immunoglobulin (DVD-Ig[TM]) molecule	MAbs	2013	5	358	363
4JBU	23695558	1.65A structure of the T3SS tip protein LcrV (G28-D322, C273S) from Yersinia pestis	2013-02-20	2013-05-08	Chaudhury, S.,Battaile, K.P.,Lovell, S.,Plano, G.V.,De Guzman, R.N.	Structure of the Yersinia pestis tip protein LcrV refined to 1.65A resolution	Acta Crystallogr.,Sect.F	2013	69	477	481
4HR9	23695682	Human interleukin 17A	2012-10-26	2013-05-22	Liu, S.,Song, X.,Chrunyk, B.A.,Shanker, S.,Hoth, L.R.,Marr, E.S.,Griffor, M.C.	Crystal structures of interleukin 17A and its complex with IL-17 receptor A.	Nat Commun	2013	4	1888	1888
4HSA	23695682	Structure of interleukin 17a in complex with il17ra receptor	2012-10-29	2013-05-22	Liu, S.,Song, X.,Chrunyk, B.A.,Shanker, S.,Hoth, L.R.,Marr, E.S.,Griffor, M.C.	Crystal structures of interleukin 17A and its complex with IL-17 receptor A.	Nat Commun	2013	4	1888	1888
4INC	23659632	Human Histidine Triad Nucleotide Binding Protein 2	2013-01-04	2013-05-22	Maize, K.M.,Wagner, C.R.,Finzel, B.C.	Structural characterization of human histidine triad nucleotide-binding protein 2, a member of the histidine triad superfamily.	Febs J.	2013	280	3389	3398
4INI	23659632	Human Histidine Triad Nucleotide Binding Protein 2 with Bound AMP	2013-01-04	2013-05-22	Maize, K.M.,Wagner, C.R.,Finzel, B.C.	Structural characterization of human histidine triad nucleotide-binding protein 2, a member of the histidine triad superfamily.	Febs J.	2013	280	3389	3398
4G2L	23025719	Human PDE9 in complex with selective compound	2012-07-12	2013-05-29	Claffey, M.M.,Helal, C.J.,Verhoest, P.R.,Kang, Z.,Fors, K.S.,Jung, S.,Zhong, J.,Bundesmann, M.W.,Hou, X.,Lui, S.,Kleiman, R.J.,Vanase-Frawley, M.,Schmidt, A.W.,Menniti, F.,Schmidt, C.J.,Hoffman, W.E.,Hajos, M.,McDowell, L.,O'Connor, R.E.,Macdougall-Murphy, M.,Fonseca, K.R.,Becker, S.L.,Nelson, F.R.,Liras, S.	Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.	J.Med.Chem.	2012	55	9055	9068
4G2J	23025719	Human pde9 in complex with selective compound	2012-07-12	2013-05-29	Claffey, M.M.,Helal, C.J.,Verhoest, P.R.,Kang, Z.,Fors, K.S.,Jung, S.,Zhong, J.,Bundesmann, M.W.,Hou, X.,Lui, S.,Kleiman, R.J.,Vanase-Frawley, M.,Schmidt, A.W.,Menniti, F.,Schmidt, C.J.,Hoffman, W.E.,Hajos, M.,McDowell, L.,O'Connor, R.E.,Macdougall-Murphy, M.,Fonseca, K.R.,Becker, S.L.,Nelson, F.R.,Liras, S.	Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.	J.Med.Chem.	2012	55	9055	9068
4KIQ	23746475	Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE	2013-05-02	2013-06-12	Wrobleski, S.T.,Lin, S.,Murali Dhar, T.G.,Dyckman, A.J.,Li, T.,Pitt, S.,Zhang, R.,Fan, Y.,Doweyko, A.M.,Tokarski, J.S.,Kish, K.F.,Kiefer, S.E.,Sack, J.S.,Newitt, J.A.,Witmer, M.R.,McKinnon, M.,Barrish, J.C.,Dodd, J.H.,Schieven, G.L.,Leftheris, K.	The Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode	Bioorg.Med.Chem.Lett.	2013	23	4120	4126
4JBG	23755111	1.75A resolution structure of a thermostable alcohol dehydrogenase from Pyrobaculum aerophilum	2013-02-19	2013-06-19	Vitale, A.,Thorne, N.,Lovell, S.,Battaile, K.P.,Hu, X.,Shen, M.,D'Auria, S.,Auld, D.S.	Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.	Plos One	2013	8	0	0
4JBH	23755111	2.2A resolution structure of cobalt and zinc bound thermostable alcohol dehydrogenase from Pyrobaculum aerophilum	2013-02-19	2013-06-19	Vitale, A.,Thorne, N.,Lovell, S.,Battaile, K.P.,Hu, X.,Shen, M.,D'Auria, S.,Auld, D.S.	Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.	Plos One	2013	8	0	0
4JBI	23755111	2.35A resolution structure of NADPH bound thermostable alcohol dehydrogenase from Pyrobaculum aerophilum	2013-02-19	2013-06-19	Vitale, A.,Thorne, N.,Lovell, S.,Battaile, K.P.,Hu, X.,Shen, M.,D'Auria, S.,Auld, D.S.	Physicochemical Characterization of a Thermostable Alcohol Dehydrogenase from Pyrobaculum aerophilum.	Plos One	2013	8	0	0
4KNW	23747226	The crystal structure of human HDHD4 IN COMPLEX WITH MAGNESIUM AND THE PHOSPHATE MIMETIC VANADATE	2013-05-10	2013-06-26	Kim, S.H.,Constantine, K.L.,Duke, G.J.,Goldfarb, V.,Hunt, J.T.,Johnson, S.,Kish, K.,Klei, H.E.,McDonnell, P.A.,Metzler, W.J.,Mueller, L.,Poss, M.A.,Fairchild, C.R.,Bhide, R.S.	Design, synthesis, functional and structural characterization of an inhibitor of N-acetylneuraminate-9-phosphate phosphatase: Observation of extensive dynamics in an enzyme/inhibitor complex.	Bioorg.Med.Chem.Lett.	2013	23	4107	4111
4I6A	23802607	3-hydroxy-3-methylglutaryl (HMG) Coenzyme A reductase from Pseudomonas mevalonii complexed with HMG-CoA	2012-11-29	2013-07-17	Steussy, C.N.,Critchelow, C.J.,Schmidt, T.,Min, J.K.,Wrensford, L.V.,Burgner, J.W.,Rodwell, V.W.,Stauffacher, C.V.	A Novel Role for Coenzyme A during Hydride Transfer in 3-Hydroxy-3-methylglutaryl-coenzyme A Reductase.	Biochemistry	2013	52	5195	5205
4BWG	23921389	Structural basis of subtilase cytotoxin SubAB assembly	2013-07-02	2013-08-14	Le Nours, J.,Paton, A.W.,Byres, E.,Troy, S.,Herdman, B.P.,Johnson, M.D.,Paton, J.C.,Rossjohn, J.,Beddoe, T.	Structural Basis of Subtilase Cytotoxin Subab Assembly.	J.Biol.Chem.	2013	288	27505	0
4LXD	23291630	Bcl_2-Navitoclax Analog (without Thiophenyl) Complex	2013-07-29	2013-08-14	Souers, A.J.,Leverson, J.D.,Boghaert, E.R.,Ackler, S.L.,Catron, N.D.,Chen, J.,Dayton, B.D.,Ding, H.,Enschede, S.H.,Fairbrother, W.J.,Huang, D.C.,Hymowitz, S.G.,Jin, S.,Khaw, S.L.,Kovar, P.J.,Lam, L.T.,Lee, J.,Maecker, H.L.,Marsh, K.C.,Mason, K.D.,Mitten, M.J.,Nimmer, P.M.,Oleksijew, A.,Park, C.H.,Park, C.M.,Phillips, D.C.,Roberts, A.W.,Sampath, D.,Seymour, J.F.,Smith, M.L.,Sullivan, G.M.,Tahir, S.K.,Tse, C.,Wendt, M.D.,Xiao, Y.,Xue, J.C.,Zhang, H.,Humerickhouse, R.A.,Rosenberg, S.H.,Elmore, S.W.	ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets.	NAT.MED. (N.Y.)	2013	19	202	208
4KVJ	23934749	Crystal structure of Oryza sativa fatty acid alpha-dioxygenase with hydrogen peroxide	2013-05-22	2013-08-21	Zhu, G.,Koszelak-Rosenblum, M.,Malkowski, M.G.	Crystal structures of alpha-dioxygenase from Oryza sativa: Insights into substrate binding and activation by hydrogen peroxide.	Protein Sci.	2013	22	1432	1438
4KVK	23934749	Crystal structure of Oryza sativa fatty acid alpha-dioxygenase	2013-05-22	2013-08-21	Zhu, G.,Koszelak-Rosenblum, M.,Malkowski, M.G.	Crystal structures of alpha-dioxygenase from Oryza sativa: Insights into substrate binding and activation by hydrogen peroxide.	Protein Sci.	2013	22	1432	1438
4HEE	23265881	Crystal structure of PPARgamma in complex with compound 13	2012-10-03	2013-08-21	Casimiro-Garcia, A.,Heemstra, R.J.,Bigge, C.F.,Chen, J.,Ciske, F.A.,Davis, J.A.,Ellis, T.,Esmaeil, N.,Flynn, D.,Han, S.,Jalaie, M.,Ohren, J.F.,Powell, N.A.	Design, synthesis, and evaluation of imidazo[4,5-c]pyridin-4-one derivatives with dual activity at angiotensin II type 1 receptor and peroxisome proliferator-activated receptor-gamma	Bioorg.Med.Chem.Lett.	2013	23	767	772
4L0L	23755848	Crystal structure of P.aeruginosa PBP3 in complex with compound 4	2013-05-31	2013-08-21	Brown, M.F.,Mitton-Fry, M.J.,Arcari, J.T.,Barham, R.,Casavant, J.,Gerstenberger, B.S.,Han, S.,Hardink, J.R.,Harris, T.M.,Hoang, T.,Huband, M.D.,Lall, M.S.,Lemmon, M.M.,Li, C.,Lin, J.,McCurdy, S.P.,McElroy, E.,McPherson, C.,Marr, E.S.,Mueller, J.P.,Mullins, L.,Nikitenko, A.A.,Noe, M.C.,Penzien, J.,Plummer, M.S.,Schuff, B.P.,Shanmugasundaram, V.,Starr, J.T.,Sun, J.,Tomaras, A.,Young, J.A.,Zaniewski, R.P.	Pyridone-conjugated monobactam antibiotics with gram-negative activity.	J.Med.Chem.	2013	56	5541	5552
4GQM		Crystal structure of a helix-turn-helix containing hypothetical protein (CT009) from Chlamydia trachomatis in a sub-domain swap conformation	2012-08-23	2013-08-28	Kemege, K.,Hickey, J.,Lovell, S.,Battaile, K.P.,Hefty, P.S.	Crystal structure of a helix-turn-helix containing hypothetical protein (CT009) from Chlamydia trachomatis in a sub-domain swap conformation	To be Published	0	0	0	0
4GWF		Crystal structure of the tyrosine phosphatase SHP-2 with Y279C mutation	2012-09-03	2013-09-04	Qiu, W.,Lin, A.,Hutchinson, A.,Romanov, V.,Ruzanov, M.,Thompson, C.,Lam, K.,Kisselman, G.,Battaile, K.,Chirgadze, N.Y.	Crystal structure of the tyrosine phosphatase SHP-2 with Y279C mutation	TO BE PUBLISHED	0	0	0	0
4H1O		Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation	2012-09-11	2013-09-11	Qiu, W.,Lin, A.,Hutchinson, A.,Romanov, V.,Ruzanov, M.,Thompson, C.,Lam, K.,Kisselman, G.,Battaile, K.,Chirgadze, N.Y.	Crystal structure of the tyrosine phosphatase SHP-2 with D61G mutation	To be Published	0	0	0	0
4KB8	23919824	CK1d in complex with 1-{4-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}-N-METHYLMETHANAMINE ligand	2013-04-23	2013-09-18	Mente, S.,Arnold, E.,Butler, T.,Chakrapani, S.,Chandrasekaran, R.,Cherry, K.,Dirico, K.,Doran, A.,Fisher, K.,Galatsis, P.,Green, M.,Hayward, M.,Humphrey, J.,Knafels, J.,Li, J.,Liu, S.,Marconi, M.,McDonald, S.,Ohren, J.,Paradis, V.,Sneed, B.,Walton, K.,Wager, T.	Ligand-protein interactions of selective casein kinase 1 delta inhibitors.	J.Med.Chem.	2013	56	6819	6828
4KBA	23919824	CK1d in complex with 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine inhibitor	2013-04-23	2013-09-18	Mente, S.,Arnold, E.,Butler, T.,Chakrapani, S.,Chandrasekaran, R.,Cherry, K.,Dirico, K.,Doran, A.,Fisher, K.,Galatsis, P.,Green, M.,Hayward, M.,Humphrey, J.,Knafels, J.,Li, J.,Liu, S.,Marconi, M.,McDonald, S.,Ohren, J.,Paradis, V.,Sneed, B.,Walton, K.,Wager, T.	Ligand-protein interactions of selective casein kinase 1 delta inhibitors.	J.Med.Chem.	2013	56	6819	6828
4KBC	23919824	CK1d in complex with {4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}METHANOL inhibitor	2013-04-23	2013-09-18	Mente, S.,Arnold, E.,Butler, T.,Chakrapani, S.,Chandrasekaran, R.,Cherry, K.,Dirico, K.,Doran, A.,Fisher, K.,Galatsis, P.,Green, M.,Hayward, M.,Humphrey, J.,Knafels, J.,Li, J.,Liu, S.,Marconi, M.,McDonald, S.,Ohren, J.,Paradis, V.,Sneed, B.,Walton, K.,Wager, T.	Ligand-protein interactions of selective casein kinase 1 delta inhibitors.	J.Med.Chem.	2013	56	6819	6828
4KBK	23919824	CK1d in complex with (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine inhibitor	2013-04-23	2013-09-18	Mente, S.,Arnold, E.,Butler, T.,Chakrapani, S.,Chandrasekaran, R.,Cherry, K.,Dirico, K.,Doran, A.,Fisher, K.,Galatsis, P.,Green, M.,Hayward, M.,Humphrey, J.,Knafels, J.,Li, J.,Liu, S.,Marconi, M.,McDonald, S.,Ohren, J.,Paradis, V.,Sneed, B.,Walton, K.,Wager, T.	Ligand-protein interactions of selective casein kinase 1 delta inhibitors.	J.Med.Chem.	2013	56	6819	6828
4H34		Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation	2012-09-13	2013-10-02	Qiu, W.,Lin, A.,Hutchinson, A.,Romanov, V.,Ruzanov, M.,Thompson, C.,Lam, K.,Kisselman, G.,Battaile, K.,Chirgadze, N.Y.	Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation	To be Published	0	0	0	0
2YOJ	24900812	HCV NS5B polymerase complexed with pyridonylindole compound	2012-10-24	2013-10-09	Chen, K.X.,Venkatraman, S.,Anilkumar, G.N.,Zeng, Q.,Lesburg, C.A.,Vibulbhan, B.,Velazquez, F.,Chan, T.-Y.,Bennett, F.,Jiang, Y.,Pinto, P.,Huang, Y.,Selyutin, O.,Agrawal, S.,Huang, H.-C.,Li, C.,Cheng, K.-C.,Shih, N.-Y.,Kozlowski, J.A.,Rosenblum, S.B.,Njoroge, F.G.	Discovery of Sch 900188: A Potent Hepatitis C Virus Ns5B Polymerase Inhibitor Prodrug as a Development Candidate	Acs Med.Chem.Lett.	2014	5	244	0
4MDT	24108127	Structure of LpxC bound to the reaction product UDP-(3-O-(R-3-hydroxymyristoyl))-glucosamine	2013-08-23	2013-10-16	Clayton, G.M.,Klein, D.J.,Rickert, K.W.,Patel, S.B.,Kornienko, M.,Zugay-Murphy, J.,Reid, J.C.,Tummala, S.,Sharma, S.,Singh, S.B.,Miesel, L.,Lumb, K.J.,Soisson, S.M.	Structure of the Bacterial Deacetylase LpxC Bound to the Nucleotide Reaction Product Reveals Mechanisms of Oxyanion Stabilization and Proton Transfer.	J.Biol.Chem.	2013	288	34073	34080
4HJL		Naphthalene 1,2-Dioxygenase bound to 1-chloronaphthalene	2012-10-12	2013-10-16	Ferraro, D.J.,Ramaswamy, S.	Naphthalene 1,2-Dioxygenase bound to 1-chloronaphthalene	TO BE PUBLISHED	0	0	0	0
4HIL		1.25A Resolution Structure of Rat Type B Cytochrome b5	2012-10-11	2013-10-16	Parthasarathy, S.,Sun, N.,Lovell, S.,Battaile, K.P.,Terzyan, S.,Zhang, X.,Rivera, M.,Kuczera, K.,Benson, D.R.	1.25A Resolution Structure of Rat Type B Cytochrome b5	To be Published	0	0	0	0
4HIN		2.4A Resolution Structure of Bovine Cytochrome b5 (S71L)	2012-10-11	2013-10-16	Parthasarathy, S.,Sun, N.,Lovell, S.,Battaile, K.P.,Terzyan, S.,Zhang, X.,Rivera, M.,Kuczera, K.,Benson, D.R.	2.4A Resolution Structure of Bovine Cytochrome b5 (S71L)	To be Published	0	0	0	0
4HKV		Naphthalene 1,2-Dioxygenase bound to benzamide	2012-10-15	2013-10-30	Ferraro, D.J.,Ramaswamy, S.	Naphthalene 1,2-Dioxygenase bound to benzamide	TO BE PUBLISHED	0	0	0	0
4HM0		Naphthalene 1,2-Dioxygenase bound to indole-3-acetate	2012-10-17	2013-10-30	Ferraro, D.J.,Ramaswamy, S.	Naphthalene 1,2-Dioxygenase bound to indole-3-acetate	To be Published	0	0	0	0
4MLK	24192348	3.05A resolution structure of CT584 from Chlamydia trachomatis	2013-09-06	2013-11-13	Barta, M.L.,Hickey, J.,Kemege, K.E.,Lovell, S.,Battaile, K.P.,Hefty, P.S.	Structure of CT584 from Chlamydia trachomatis refined to 3.05 angstrom resolution.	Acta Crystallogr.,Sect.F	2013	69	1196	1201
4LZ5	24215237	Crystal structures of GLuR2 ligand-binding-domain in complex with glutamate and positive allosteric modulators	2013-07-31	2013-12-04	Patel, N.C.,Schwarz, J.,Hou, X.J.,Hoover, D.J.,Xie, L.,Fliri, A.J.,Gallaschun, R.J.,Lazzaro, J.T.,Bryce, D.K.,Hoffmann, W.E.,Hanks, A.N.,McGinnis, D.,Marr, E.S.,Gazard, J.L.,Hajos, M.,Scialis, R.J.,Hurst, R.S.,Shaffer, C.L.,Pandit, J.,O'Donnell, C.J.	Discovery and Characterization of a Novel Dihydroisoxazole Class of alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) Receptor Potentiators.	J.Med.Chem.	2013	56	9180	9191
4MZ4	24252545	Discovery of an Irreversible HCV NS5B Polymerase Inhibitor	2013-09-29	2013-12-11	Zeng, Q.,Nair, A.G.,Rosenblum, S.B.,Huang, H.C.,Lesburg, C.A.,Jiang, Y.,Selyutin, O.,Chan, T.Y.,Bennett, F.,Chen, K.X.,Venkatraman, S.,Sannigrahi, M.,Velazquez, F.,Duca, J.S.,Gavalas, S.,Huang, Y.,Pu, H.,Wang, L.,Pinto, P.,Vibulbhan, B.,Agrawal, S.,Ferrari, E.,Jiang, C.K.,Li, C.,Hesk, D.,Gesell, J.,Sorota, S.,Shih, N.Y.,Njoroge, F.G.,Kozlowski, J.A.	Discovery of an irreversible HCV NS5B polymerase inhibitor.	Bioorg.Med.Chem.Lett.	2013	23	6585	6587
4IWD	23379595	Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog	2013-01-23	2013-12-11	Northrup, A.B.,Katcher, M.H.,Altman, M.D.,Chenard, M.,Daniels, M.H.,Deshmukh, S.V.,Falcone, D.,Guerin, D.J.,Hatch, H.,Li, C.,Lu, W.,Lutterbach, B.,Allison, T.J.,Patel, S.B.,Reilly, J.F.,Reutershan, M.,Rickert, K.W.,Rosenstein, C.,Soisson, S.M.,Szewczak, A.A.,Walker, D.,Wilson, K.,Young, J.R.,Pan, B.S.,Dinsmore, C.J.	Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met.	J.Med.Chem.	2013	56	2294	2310
4LQT	24313858	1.10A resolution crystal structure of a superfolder green fluorescent protein (W57A) mutant	2013-07-19	2013-12-18	Xia, Y.,DiPrimio, N.,Keppel, T.R.,Vo, B.,Fraser, K.,Battaile, K.P.,Egan, C.,Bystroff, C.,Lovell, S.,Weis, D.D.,Anderson, J.C.,Karanicolas, J.	The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation.	J.Am.Chem.Soc.	2013	135	18840	18849
4LQU	24313858	1.60A resolution crystal structure of a superfolder green fluorescent protein (W57G) mutant	2013-07-19	2013-12-18	Xia, Y.,DiPrimio, N.,Keppel, T.R.,Vo, B.,Fraser, K.,Battaile, K.P.,Egan, C.,Bystroff, C.,Lovell, S.,Weis, D.D.,Anderson, J.C.,Karanicolas, J.	The designability of protein switches by chemical rescue of structure: mechanisms of inactivation and reactivation.	J.Am.Chem.Soc.	2013	135	18840	18849
4ILO		2.12A resolution structure of CT398 from Chlamydia trachomatis	2012-12-31	2014-01-01	Barta, M.L.,Lovell, S.,Battaile, K.P.,Hefty, P.S.	2.12A resolution structure of CT398 from Chlamydia trachomatis	To be Published	0	0	0	0
4ILQ	24354275	2.60A resolution structure of CT771 from Chlamydia trachomatis	2012-12-31	2014-01-01	Barta, M.L.,Lovell, S.,Sinclair, A.N.,Battaile, K.P.,Hefty, P.S.	Chlamydia trachomatis CT771 (nudH) Is an Asymmetric Ap4A Hydrolase.	Biochemistry	2014	53	214	224
4NVQ	24900801	Human G9a in Complex with Inhibitor A-366	2013-12-05	2014-01-15	Sweis, R.F.,Pliushchev, M.,Brown, P.J.,Guo, J.,Li, F.,Maag, D.,Petros, A.M.,Soni, N.B.,Tse, C.,Vedadi, M.,Michaelides, M.R.,Chiang, G.G.,Pappano, W.N.	Discovery and development of potent and selective inhibitors of histone methyltransferase g9a.	ACS Med Chem Lett	2014	5	205	209
4NEC	24302672	Conversion of a Disulfide Bond into a Thioacetal Group during Echinomycin Biosynthesis	2013-10-29	2014-01-15	Hotta, K.,Keegan, R.M.,Ranganathan, S.,Fang, M.,Bibby, J.,Winn, M.D.,Sato, M.,Lian, M.,Watanabe, K.,Rigden, D.J.,Kim, C.-Y.	Conversion of a Disulfide Bond into a Thioacetal Group during Echinomycin Biosynthesis	Angew.Chem.Int.Ed.Engl.	2013	0	0	0
4MPO	24354275	1.90 A resolution structure of CT771 from Chlamydia trachomatis Bound to Hydrolyzed Ap4A Products	2013-09-13	2014-01-22	Barta, M.L.,Lovell, S.,Sinclair, A.N.,Battaile, K.P.,Hefty, P.S.	Chlamydia trachomatis CT771 (nudH) Is an Asymmetric Ap4A Hydrolase.	Biochemistry	2014	53	214	224
4NAM	24387629	1.7A structure of 5-Fluoro Tryptophan Labeled Protective Antigen (W206Y)	2013-10-22	2014-01-22	Chadegani, F.,Lovell, S.,Mullangi, V.,Miyagi, M.,Battaile, K.P.,Bann, J.G.	(19)F nuclear magnetic resonance and crystallographic studies of 5-fluorotryptophan-labeled anthrax protective antigen and effects of the receptor on stability.	Biochemistry	2014	53	690	701
4CD0	24432909	Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2- yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propane-1,2-diol	2013-10-29	2014-01-29	Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Shen, H.,Johnson, P.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.,Li, Q.,Lingardo, L.,Liu, W.,West Lu, M.,Mctigue, M.A.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.	The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.	J.Med.Chem.	2014	57	1170	0
4CCU	24432909	Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy) pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol	2013-10-28	2014-01-29	Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Shen, H.,Johnson, P.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.,Li, Q.,Lingardo, L.,Liu, W.,West Lu, M.,Mctigue, M.A.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.	The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.	J.Med.Chem.	2014	57	1170	0
4N0F	24469444	Human FcRn complexed with human serum albumin	2013-10-01	2014-02-05	Oganesyan, V.,Damschroder, M.M.,Cook, K.E.,Li, Q.,Gao, C.,Wu, H.,Dall'acqua, W.F.	Structural Insights into Neonatal Fc Receptor-based Recycling Mechanisms.	J.Biol.Chem.	2014	289	7812	7824
4NFN	24637750	Human tau tubulin kinase 1 (TTBK1) complexed with 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol	2013-10-31	2014-02-05	Kiefer, S.E.,Chang, C.J.,Kimura, S.R.,Gao, M.,Xie, D.,Zhang, Y.,Zhang, G.,Gill, M.B.,Mastalerz, H.,Thompson, L.A.,Cacace, A.M.,Sheriff, S.	The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor.	Acta Crystallogr F Struct Biol	2014	70	173	181
4NCG	24412110	Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses	2013-10-24	2014-02-12	Cote, B.,Burch, J.D.,Asante-Appiah, E.,Bayly, C.,Bedard, L.,Blouin, M.,Campeau, L.C.,Cauchon, E.,Chan, M.,Chefson, A.,Coulombe, N.,Cromlish, W.,Debnath, S.,Deschenes, D.,Dupont-Gaudet, K.,Falgueyret, J.P.,Forget, R.,Gagne, S.,Gauvreau, D.,Girardin, M.,Guiral, S.,Langlois, E.,Li, C.S.,Nguyen, N.,Papp, R.,Plamondon, S.,Roy, A.,Roy, S.,Seliniotakis, R.,St-Onge, M.,Ouellet, S.,Tawa, P.,Truchon, J.F.,Vacca, J.,Wrona, M.,Yan, Y.,Ducharme, Y.	Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses.	Bioorg.Med.Chem.Lett.	2014	24	917	922
4JS0	24584464	Complex of Cdc42 with the CRIB-PR domain of IRSp53	2013-03-22	2014-03-05	Kast, D.J.,Yang, C.,Disanza, A.,Boczkowska, M.,Madasu, Y.,Scita, G.,Svitkina, T.,Dominguez, R.	Mechanism of IRSp53 inhibition and combinatorial activation by Cdc42 and downstream effectors.	Nat.Struct.Mol.Biol.	2014	21	413	422
4MQP	24482078	Mycobaterium tuberculosis transaminase BioA complexed with 2-hydrazinylbenzo[d]thiazole	2013-09-16	2014-03-05	Dai, R.,Wilson, D.J.,Geders, T.W.,Aldrich, C.C.,Finzel, B.C.	Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.	Chembiochem	2014	15	575	586
4MQQ	24482078	Mycobaterium tuberculosis transaminase BioA complexed with benzo[d]thiazole-2-carbohydrazide	2013-09-16	2014-03-05	Dai, R.,Wilson, D.J.,Geders, T.W.,Aldrich, C.C.,Finzel, B.C.	Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.	Chembiochem	2014	15	575	586
4OQ5	24582986	Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid	2014-02-07	2014-03-12	Petros, A.M.,Swann, S.L.,Song, D.,Swinger, K.,Park, C.,Zhang, H.,Wendt, M.D.,Kunzer, A.R.,Souers, A.J.,Sun, C.	Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.	Bioorg.Med.Chem.Lett.	2014	24	1484	1488
4OQ6	24582986	Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid	2014-02-07	2014-03-12	Petros, A.M.,Swann, S.L.,Song, D.,Swinger, K.,Park, C.,Zhang, H.,Wendt, M.D.,Kunzer, A.R.,Souers, A.J.,Sun, C.	Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein.	Bioorg.Med.Chem.Lett.	2014	24	1484	1488
4NLD	24397558	Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide	2013-11-14	2014-03-19	Gentles, R.G.,Ding, M.,Bender, J.A.,Bergstrom, C.P.,Grant-Young, K.,Hewawasam, P.,Hudyma, T.,Martin, S.,Nickel, A.,Regueiro-Ren, A.,Tu, Y.,Yang, Z.,Yeung, K.S.,Zheng, X.,Chao, S.,Sun, J.H.,Beno, B.R.,Camac, D.M.,Chang, C.H.,Gao, M.,Morin, P.E.,Sheriff, S.,Tredup, J.,Wan, J.,Witmer, M.R.,Xie, D.,Hanumegowda, U.,Knipe, J.,Mosure, K.,Santone, K.S.,Parker, D.D.,Zhuo, X.,Lemm, J.,Liu, M.,Pelosi, L.,Rigat, K.,Voss, S.,Wang, Y.,Wang, Y.K.,Colonno, R.J.,Gao, M.,Roberts, S.B.,Gao, Q.,Ng, A.,Meanwell, N.A.,Kadow, J.F.	Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine BMS-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase.	J.Med.Chem.	2014	57	1855	1879
4O6U	24625274	0.89A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant)	2013-12-23	2014-03-26	Kumar, R.,Matsumura, H.,Lovell, S.,Yao, H.,Rodriguez, J.C.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.	Biochemistry	2014	53	2112	2125
4O6Q	24625274	0.95A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (Y75A mutant)	2013-12-23	2014-03-26	Kumar, R.,Matsumura, H.,Lovell, S.,Yao, H.,Rodriguez, J.C.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.	Biochemistry	2014	53	2112	2125
4O6S	24625274	1.32A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant, Zinc Bound)	2013-12-23	2014-03-26	Kumar, R.,Matsumura, H.,Lovell, S.,Yao, H.,Rodriguez, J.C.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.	Biochemistry	2014	53	2112	2125
4O6T	24625274	1.25A resolution structure of the hemophore HasA from Pseudomonas aeruginosa (H83A mutant, pH 5.4)	2013-12-23	2014-03-26	Kumar, R.,Matsumura, H.,Lovell, S.,Yao, H.,Rodriguez, J.C.,Battaile, K.P.,Moenne-Loccoz, P.,Rivera, M.	Replacing the Axial Ligand Tyrosine 75 or Its Hydrogen Bond Partner Histidine 83 Minimally Affects Hemin Acquisition by the Hemophore HasAp from Pseudomonas aeruginosa.	Biochemistry	2014	53	2112	2125
4MA3	24638881	Crystal structure of anti-hinge rabbit antibody C2095	2013-08-15	2014-03-26	Malia, T.J.,Teplyakov, A.,Brezski, R.J.,Luo, J.,Kinder, M.,Sweet, R.W.,Almagro, J.C.,Jordan, R.E.,Gilliland, G.L.	Structure and specificity of an antibody targeting a proteolytically cleaved IgG hinge.	Proteins	2014	82	1656	1667
4JS8		Crystal structure of TTK kinase domain with an inhibitor: 401348	2013-03-22	2014-03-26	Qiu, W.,Plotnikov, A.N.,Plotnikova, O.,Feher, M.,Awrey, D.E.,Chirgadze, N.Y.	Crystal structure of TTK kinase domain with an inhibitor: 401348	To be Published	0	0	0	0
4NWM	24685542	Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide	2013-12-06	2014-04-02	Shi, Q.,Tebben, A.,Dyckman, A.J.,Li, H.,Liu, C.,Lin, J.,Spergel, S.,Burke, J.R.,McIntyre, K.W.,Olini, G.C.,Strnad, J.,Surti, N.,Muckelbauer, J.K.,Chang, C.,An, Y.,Cheng, L.,Ruan, Q.,Leftheris, K.,Carter, P.H.,Tino, J.,De Lucca, G.V.	Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases.	Bioorg.Med.Chem.Lett.	2014	24	2206	2211
4M14	24593284	Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide]	2013-08-02	2014-04-02	Han, S.,Czerwinski, R.M.,Caspers, N.L.,Limburg, D.C.,Ding, W.,Wang, H.,Ohren, J.F.,Rajamohan, F.,McLellan, T.J.,Unwalla, R.,Choi, C.,Parikh, M.D.,Seth, N.,Edmonds, J.,Phillips, C.,Shakya, S.,Li, X.,Spaulding, V.,Hughes, S.,Cook, A.,Robinson, C.,Mathias, J.P.,Navratilova, I.,Medley, Q.G.,Anderson, D.R.,Kurumbail, R.G.,Aulabaugh, A.	Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.	Biochem.J.	2014	460	211	222
4M15	24593284	Crystal structure of ITK in complex with compound 9 [4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide] and ADP	2013-08-02	2014-04-02	Han, S.,Czerwinski, R.M.,Caspers, N.L.,Limburg, D.C.,Ding, W.,Wang, H.,Ohren, J.F.,Rajamohan, F.,McLellan, T.J.,Unwalla, R.,Choi, C.,Parikh, M.D.,Seth, N.,Edmonds, J.,Phillips, C.,Shakya, S.,Li, X.,Spaulding, V.,Hughes, S.,Cook, A.,Robinson, C.,Mathias, J.P.,Navratilova, I.,Medley, Q.G.,Anderson, D.R.,Kurumbail, R.G.,Aulabaugh, A.	Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.	Biochem.J.	2014	460	211	222
4MC1		HIV protease in complex with SA526P	2013-08-21	2014-04-02	Ganguly, A.K.,Alluri, S.S.,Wang, C.H.,Antropow, A.,White, A.,Caroccia, D.,Biswas, D.,Kang, E.,Zhang, L.K.,Carroll, S.S.,Burlein, C.,Fay, J.,Orth, P.,Strickland, C.	Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis	Tetrahedron	2014	0	0	0
4MC9		HIV protease in complex with AA74	2013-08-21	2014-04-02	Ganguly, A.K.,Alluri, S.S.,Wang, C.H.,Antropow, A.,White, A.,Caroccia, D.,Biswas, D.,Kang, E.,Zhang, L.K.,Carroll, S.S.,Burlein, C.,Fay, J.,Orth, P.,Strickland, C.	Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis	Tetrahedron	2014	0	0	0
4M13	24593284	Crystal structure of ITK in complex with compound 8 [4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]	2013-08-02	2014-04-02	Han, S.,Czerwinski, R.M.,Caspers, N.L.,Limburg, D.C.,Ding, W.,Wang, H.,Ohren, J.F.,Rajamohan, F.,McLellan, T.J.,Unwalla, R.,Choi, C.,Parikh, M.D.,Seth, N.,Edmonds, J.,Phillips, C.,Shakya, S.,Li, X.,Spaulding, V.,Hughes, S.,Cook, A.,Robinson, C.,Mathias, J.P.,Navratilova, I.,Medley, Q.G.,Anderson, D.R.,Kurumbail, R.G.,Aulabaugh, A.	Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.	Biochem.J.	2014	460	211	222
4M0Z	24593284	Crystal structure of ITK in complex with compound 5 {4-(carbamoylamino)-1-(7-methoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide}	2013-08-02	2014-04-02	Han, S.,Czerwinski, R.M.,Caspers, N.L.,Limburg, D.C.,Ding, W.,Wang, H.,Ohren, J.F.,Rajamohan, F.,McLellan, T.J.,Unwalla, R.,Choi, C.,Parikh, M.D.,Seth, N.,Edmonds, J.,Phillips, C.,Shakya, S.,Li, X.,Spaulding, V.,Hughes, S.,Cook, A.,Robinson, C.,Mathias, J.P.,Navratilova, I.,Medley, Q.G.,Anderson, D.R.,Kurumbail, R.G.,Aulabaugh, A.	Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.	Biochem.J.	2014	460	211	222
4M12	24593284	Crystal structure of ITK in complex with compound 7 [4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]	2013-08-02	2014-04-02	Han, S.,Czerwinski, R.M.,Caspers, N.L.,Limburg, D.C.,Ding, W.,Wang, H.,Ohren, J.F.,Rajamohan, F.,McLellan, T.J.,Unwalla, R.,Choi, C.,Parikh, M.D.,Seth, N.,Edmonds, J.,Phillips, C.,Shakya, S.,Li, X.,Spaulding, V.,Hughes, S.,Cook, A.,Robinson, C.,Mathias, J.P.,Navratilova, I.,Medley, Q.G.,Anderson, D.R.,Kurumbail, R.G.,Aulabaugh, A.	Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.	Biochem.J.	2014	460	211	222
4MC2		HIV protease in complex with SA525P	2013-08-21	2014-04-02	Ganguly, A.K.,Alluri, S.S.,Wang, C.H.,Antropow, A.,White, A.,Caroccia, D.,Biswas, D.,Kang, E.,Zhang, L.K.,Carroll, S.S.,Burlein, C.,Fay, J.,Orth, P.,Strickland, C.	Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis	Tetrahedron	2014	0	0	0
4MC6		HIV protease in complex with SA499	2013-08-21	2014-04-02	Ganguly, A.K.,Alluri, S.S.,Wang, C.H.,Antropow, A.,White, A.,Caroccia, D.,Biswas, D.,Kang, E.,Zhang, L.K.,Carroll, S.S.,Burlein, C.,Fay, J.,Orth, P.,Strickland, C.	Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis	Tetrahedron	2014	0	0	0
4M0Y	24593284	Crystal structure of ITK in complex with compound 1 [4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide]	2013-08-02	2014-04-02	Han, S.,Czerwinski, R.M.,Caspers, N.L.,Limburg, D.C.,Ding, W.,Wang, H.,Ohren, J.F.,Rajamohan, F.,McLellan, T.J.,Unwalla, R.,Choi, C.,Parikh, M.D.,Seth, N.,Edmonds, J.,Phillips, C.,Shakya, S.,Li, X.,Spaulding, V.,Hughes, S.,Cook, A.,Robinson, C.,Mathias, J.P.,Navratilova, I.,Medley, Q.G.,Anderson, D.R.,Kurumbail, R.G.,Aulabaugh, A.	Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.	Biochem.J.	2014	460	211	222
4PNZ	24660890	Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102)	2014-02-22	2014-04-09	Biftu, T.,Sinha-Roy, R.,Chen, P.,Qian, X.,Feng, D.,Kuethe, J.T.,Scapin, G.,Gao, Y.D.,Yan, Y.,Krueger, D.,Bak, A.,Eiermann, G.,He, J.,Cox, J.,Hicks, J.,Lyons, K.,He, H.,Salituro, G.,Tong, S.,Patel, S.,Doss, G.,Petrov, A.,Wu, J.,Xu, S.S.,Sewall, C.,Zhang, X.,Zhang, B.,Thornberry, N.A.,Weber, A.E.	Omarigliptin (MK-3102): A Novel Long-Acting DPP-4 Inhibitor for Once-Weekly Treatment of Type 2 Diabetes.	J.Med.Chem.	2014	57	3205	3212
4O06	24699731	1.15A Resolution Structure of the Proteasome Assembly Chaperone Nas2 PDZ Domain	2013-12-13	2014-04-16	Singh, C.R.,Lovell, S.,Mehzabeen, N.,Chowdhury, W.Q.,Geanes, E.S.,Battaile, K.P.,Roelofs, J.	1.15 angstrom resolution structure of the proteasome-assembly chaperone Nas2 PDZ domain.	Acta Crystallogr F Struct Biol	2014	70	418	423
4P59	23928993	HER3 extracellular domain in complex with Fab fragment of MOR09825	2014-03-15	2014-04-16	Garner, A.P.,Bialucha, C.U.,Sprague, E.R.,Garrett, J.T.,Sheng, Q.,Li, S.,Sineshchekova, O.,Saxena, P.,Sutton, C.R.,Chen, D.,Chen, Y.,Wang, H.,Liang, J.,Das, R.,Mosher, R.,Gu, J.,Huang, A.,Haubst, N.,Zehetmeier, C.,Haberl, M.,Elis, W.,Kunz, C.,Heidt, A.B.,Herlihy, K.,Murtie, J.,Schuller, A.,Arteaga, C.L.,Sellers, W.R.,Ettenberg, S.A.	An antibody that locks HER3 in the inactive conformation inhibits tumor growth driven by HER2 or neuregulin.	Cancer Res.	2013	73	6024	6035
4MRE	24606063	Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule	2013-09-17	2014-04-16	Liu, L.K.,Finzel, B.C.	Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.	J.Med.Chem.	2014	57	2714	2725
4NP2	24606063	Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule	2013-11-20	2014-04-16	Liu, L.K.,Finzel, B.C.	Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.	J.Med.Chem.	2014	57	2714	2725
4MRF	24606063	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2013-09-17	2014-04-16	Liu, L.K.,Finzel, B.C.	Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.	J.Med.Chem.	2014	57	2714	2725
4CXR	24482078	Mycobaterium tuberculosis transaminase BioA complexed with 1-(1,3- benzothiazol-2-yl)methanamine	2014-04-08	2014-04-23	Dai, R.,Wilson, D.J.,Geders, T.W.,Aldrich, C.C.,Finzel, B.C.	Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.	Chembiochem	2014	15	575	0
4CXQ	24482078	Mycobaterium tuberculosis transaminase BioA complexed with substrate KAPA	2014-04-08	2014-04-23	Dai, R.,Wilson, D.J.,Geders, T.W.,Aldrich, C.C.,Finzel, B.C.	Inhibition of Mycobacterium Tuberculosis Transaminase Bioa by Aryl Hydrazines and Hydrazides.	Chembiochem	2014	15	575	0
4MRH	24606063	Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule	2013-09-17	2014-04-30	Liu, L.K.,Finzel, B.C.	Fragment-Based Identification of an Inducible Binding Site on Cell Surface Receptor CD44 for the Design of Protein-Carbohydrate Interaction Inhibitors.	J.Med.Chem.	2014	57	2714	2725
4OOM	24694215	Crystal structure of PBP3 in complex with BAL30072 ((2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide)	2014-02-03	2014-05-07	Starr, J.,Brown, M.F.,Aschenbrenner, L.,Caspers, N.,Che, Y.,Gerstenberger, B.S.,Huband, M.,Knafels, J.D.,Lemmon, M.M.,Li, C.,McCurdy, S.P.,McElroy, E.,Rauckhorst, M.R.,Tomaras, A.P.,Young, J.A.,Zaniewski, R.P.,Shanmugasundaram, V.,Han, S.	Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.	J.Med.Chem.	2014	57	3845	3855
4OOL	24694215	Crystal structure of PBP3 in complex with compound 14 ((2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid)	2014-02-03	2014-05-07	Starr, J.,Brown, M.F.,Aschenbrenner, L.,Caspers, N.,Che, Y.,Gerstenberger, B.S.,Huband, M.,Knafels, J.D.,Lemmon, M.M.,Li, C.,McCurdy, S.P.,McElroy, E.,Rauckhorst, M.R.,Tomaras, A.P.,Young, J.A.,Zaniewski, R.P.,Shanmugasundaram, V.,Han, S.	Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.	J.Med.Chem.	2014	57	3845	3855
4OON	24694215	Crystal structure of PBP1a in complex with compound 17 ((4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid)	2014-02-03	2014-05-07	Starr, J.,Brown, M.F.,Aschenbrenner, L.,Caspers, N.,Che, Y.,Gerstenberger, B.S.,Huband, M.,Knafels, J.D.,Lemmon, M.M.,Li, C.,McCurdy, S.P.,McElroy, E.,Rauckhorst, M.R.,Tomaras, A.P.,Young, J.A.,Zaniewski, R.P.,Shanmugasundaram, V.,Han, S.	Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.	J.Med.Chem.	2014	57	3845	3855
4NP4	24821719	Clostridium difficile toxin B CROP domain in complex with FAB domains of neutralizing antibody bezlotoxumab	2013-11-20	2014-05-21	Orth, P.,Xiao, L.,Hernandez, L.D.,Reichert, P.,Sheth, P.R.,Beaumont, M.,Yang, X.,Murgolo, N.,Ermakov, G.,DiNunzio, E.,Racine, F.,Karczewski, J.,Secore, S.,Ingram, R.N.,Mayhood, T.,Strickland, C.,Therien, A.G.	Mechanism of Action and Epitopes of Clostridium difficile Toxin B-neutralizing Antibody Bezlotoxumab Revealed by X-ray Crystallography.	J.Biol.Chem.	2014	289	18008	18021
4CLJ	24819116	Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).	2014-01-14	2014-05-28	Johnson, T.W.,Richardson, P.F.,Bailey, S.,Brooun, A.,Burke, B.J.,Collins, M.R.,Cui, J.J.,Deal, J.G.,Deng, Y.L.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.E.,Hoffman, R.L.,Huang, Q.,Kath, J.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Lingardo, L.,Liu, W.,Mctigue, M.A.,Palmer, C.L.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.	J.Med.Chem.	2014	57	1170	0
4CMO	24819116	Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 2-((1R)-1-((3-amino-6-(2-methoxypyridin-3-yl)pyrazin-2-yl) oxy)ethyl)-4-fluoro-N-methylbenzamide	2014-01-16	2014-05-28	Johnson, T.W.,Richardson, P.F.,Bailey, S.,Brooun, A.,Burke, B.J.,Collins, M.R.,Cui, J.J.,Deal, J.G.,Deng, Y.L.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.E.,Hoffman, R.L.,Huang, Q.,Kath, J.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Lingardo, L.,Liu, W.,Mctigue, M.A.,Palmer, C.L.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.	J.Med.Chem.	2014	57	4720	0
4CMT	24819116	Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)- 5-(3-(methylsulfonyl)phenyl)pyridin-2-amine	2014-01-17	2014-05-28	Johnson, T.W.,Richardson, P.F.,Bailey, S.,Brooun, A.,Burke, B.J.,Collins, M.R.,Cui, J.J.,Deal, J.G.,Deng, Y.L.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.E.,Hoffman, R.L.,Huang, Q.,Kath, J.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Lingardo, L.,Liu, W.,Mctigue, M.A.,Palmer, C.L.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.	J.Med.Chem.	2014	57	4720	0
4CNH	24819116	Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor 3-((1R)-1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(1-methyl-1H- 1,2,3-triazol-5-yl)pyridin-2-amine	2014-01-22	2014-05-28	Johnson, T.W.,Richardson, P.F.,Bailey, S.,Brooun, A.,Burke, B.J.,Collins, M.R.,Cui, J.J.,Deal, J.G.,Deng, Y.L.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.E.,Hoffman, R.L.,Huang, Q.,Kath, J.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Lingardo, L.,Liu, W.,Mctigue, M.A.,Palmer, C.L.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.	Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.	J.Med.Chem.	2014	57	4720	0
4O8H	24915078	0.85A resolution structure of PEG 400 Bound Cyclophilin D	2013-12-27	2014-06-11	Valasani, K.R.,Carlson, E.A.,Battaile, K.P.,Bisson, A.,Wang, C.,Lovell, S.,ShiDu Yan, S.	High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.	Acta Crystallogr F Struct Biol	2014	70	717	722
4O8I	24915078	1.45A resolution structure of PEG 400 Bound Cyclophilin D	2013-12-27	2014-06-11	Valasani, K.R.,Carlson, E.A.,Battaile, K.P.,Bisson, A.,Wang, C.,Lovell, S.,ShiDu Yan, S.	High-resolution crystal structures of two crystal forms of human cyclophilin D in complex with PEG 400 molecules.	Acta Crystallogr F Struct Biol	2014	70	717	722
4QGG	24828090	TMK in complex with compound 46, 2-(3-CHLOROPHENOXY)-3-FLUORO-4-{(1R)-3-METHYL-1-[(3S)-3-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)PIPERIDIN-1-YL]BUTYL}BENZOIC ACID	2014-05-22	2014-06-11	Kawatkar, S.P.,Keating, T.A.,Olivier, N.B.,Breen, J.N.,Green, O.M.,Guler, S.Y.,Hentemann, M.F.,Loch, J.T.,McKenzie, A.R.,Newman, J.V.,Otterson, L.G.,Martinez-Botella, G.	Antibacterial inhibitors of gram-positive thymidylate kinase: structure-activity relationships and chiral preference of a new hydrophobic binding region.	J.Med.Chem.	2014	57	4584	4597
4PLB	24900889	Crystal Structure of S.A. gyrase-AM8191 complex	2014-05-16	2014-06-18	Singh, S.B.,Kaelin, D.E.,Wu, J.,Miesel, L.,Tan, C.M.,Meinke, P.T.,Olsen, D.,Lagrutta, A.,Bradley, P.,Lu, J.,Patel, S.,Rickert, K.W.,Smith, R.F.,Soisson, S.,Wei, C.,Fukuda, H.,Kishii, R.,Takei, M.,Fukuda, Y.	Oxabicyclooctane-linked novel bacterial topoisomerase inhibitors as broad spectrum antibacterial agents.	Acs Med.Chem.Lett.	2014	5	609	614
4PMM	24914455	The structure of TrkA kinase bound to the inhibitor N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide	2014-05-22	2014-06-18	Stachel, S.J.,Sanders, J.M.,Henze, D.A.,Rudd, M.T.,Su, H.P.,Li, Y.,Nanda, K.K.,Egbertson, M.S.,Manley, P.J.,Jones, K.L.,Brnardic, E.J.,Green, A.,Grobler, J.A.,Hanney, B.,Leitl, M.,Lai, M.T.,Munshi, V.,Murphy, D.,Rickert, K.,Riley, D.,Krasowska-Zoladek, A.,Daley, C.,Zuck, P.,Kane, S.A.,Bilodeau, M.T.	Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain.	J.Med.Chem.	2014	57	5800	5816
4PMP	24914455	The structure of TrkA kinase bound to the inhibitor 1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea	2014-05-22	2014-06-18	Stachel, S.J.,Sanders, J.M.,Henze, D.A.,Rudd, M.T.,Su, H.P.,Li, Y.,Nanda, K.K.,Egbertson, M.S.,Manley, P.J.,Jones, K.L.,Brnardic, E.J.,Green, A.,Grobler, J.A.,Hanney, B.,Leitl, M.,Lai, M.T.,Munshi, V.,Murphy, D.,Rickert, K.,Riley, D.,Krasowska-Zoladek, A.,Daley, C.,Zuck, P.,Kane, S.A.,Bilodeau, M.T.	Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain.	J.Med.Chem.	2014	57	5800	5816
4P74	24936059	PheRS in complex with compound 3a	2014-03-25	2014-06-25	Abibi, A.,Ferguson, A.D.,Fleming, P.R.,Gao, N.,Hajec, L.I.,Hu, J.,Laganas, V.A.,McKinney, D.C.,McLeod, S.M.,Prince, D.B.,Shapiro, A.B.,Buurman, E.T.	The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.	J.Biol.Chem.	2014	289	21651	21662
4P75	24936059	PheRS in complex with compound 4a	2014-03-25	2014-06-25	Abibi, A.,Ferguson, A.D.,Fleming, P.R.,Gao, N.,Hajec, L.I.,Hu, J.,Laganas, V.A.,McKinney, D.C.,McLeod, S.M.,Prince, D.B.,Shapiro, A.B.,Buurman, E.T.	The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.	J.Biol.Chem.	2014	289	21651	21662
4OCX	24832237	Fab complex with methotrexate	2014-01-09	2014-07-02	Gayda, S.,Longenecker, K.L.,Manoj, S.,Judge, R.A.,Saldana, S.C.,Ruan, Q.,Swift, K.M.,Tetin, S.Y.	Water channel in the binding site of a high affinity anti-methotrexate antibody.	Biochemistry	2014	53	3719	3726
4OCY	24832237	Fab for methotrexate (unbound apo)	2014-01-09	2014-07-02	Gayda, S.,Longenecker, K.L.,Manoj, S.,Judge, R.A.,Saldana, S.C.,Ruan, Q.,Swift, K.M.,Tetin, S.Y.	Water channel in the binding site of a high affinity anti-methotrexate antibody.	Biochemistry	2014	53	3719	3726
4OV6	24917546	Crystal structure of PCSK9(53-451) with Adnectin	2014-02-20	2014-07-02	Mitchell, T.,Chao, G.,Sitkoff, D.,Lo, F.,Monshizadegan, H.,Meyers, D.,Low, S.,Russo, K.,DiBella, R.,Denhez, F.,Gao, M.,Myers, J.,Duke, G.,Witmer, M.,Miao, B.,Ho, S.P.,Khan, J.,Parker, R.A.	Pharmacologic Profile of the Adnectin BMS-962476, a Small Protein Biologic Alternative to PCSK9 Antibodies for Low-Density Lipoprotein Lowering.	J.Pharmacol.Exp.Ther.	2014	350	412	424
4Q9S	25000588	Crystal Structure of human Focal Adhesion Kinase (Fak) bound to Compound1 (3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)	2014-05-01	2014-07-02	George, D.M.,Breinlinger, E.C.,Friedman, M.,Zhang, Y.,Wang, J.,Argiriadi, M.,Bansal-Pakala, P.,Barth, M.,Duignan, D.B.,Honore, P.,Lang, Q.,Mittelstadt, S.,Potin, D.,Rundell, L.,Edmunds, J.J.	Discovery of Selective and Orally Bioavailable Protein Kinase C theta (PKC theta ) Inhibitors from a Fragment Hit.	J.Med.Chem.	2015	58	222	236
4MMP	25004958	Structure of Sialic Acid Binding Protein from Pasturella Multocida	2013-09-09	2014-07-09	Gangi Setty, T.,Cho, C.,Govindappa, S.,Apicella, M.A.,Ramaswamy, S.	Bacterial periplasmic sialic acid-binding proteins exhibit a conserved binding site.	Acta Crystallogr.,Sect.D	2014	70	1801	1811
4URN	24992706	Crystal Structure of Staph ParE 24kDa in complex with Novobiocin	2014-07-01	2014-07-16	Lu, J.,Patel, S.,Sharma, N.,Soisson, S.M.,Kishii, R.,Takei, M.,Fukuda, Y.,Lumb, K.J.,Singh, S.B.	Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.	Acs Chem.Biol.	2014	9	2023	0
4URL	24992706	Crystal Structure of Staph ParE43kDa in complex with KBD	2014-06-30	2014-07-16	Lu, J.,Patel, S.,Sharma, N.,Soisson, S.M.,Kishii, R.,Takei, M.,Fukuda, Y.,Lumb, K.J.,Singh, S.B.	Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode.	Acs Chem.Biol.	2014	9	2023	0
4QFG	25066137	Structure of AMPK in complex with STAUROSPORINE inhibitor and in the absence of a synthetic activator	2014-05-20	2014-08-06	Calabrese, M.F.,Rajamohan, F.,Harris, M.S.,Caspers, N.L.,Magyar, R.,Withka, J.M.,Wang, H.,Borzilleri, K.A.,Sahasrabudhe, P.V.,Hoth, L.R.,Geoghegan, K.F.,Han, S.,Brown, J.,Subashi, T.A.,Reyes, A.R.,Frisbie, R.K.,Ward, J.,Miller, R.A.,Landro, J.A.,Londregan, A.T.,Carpino, P.A.,Cabral, S.,Smith, A.C.,Conn, E.L.,Cameron, K.O.,Qiu, X.,Kurumbail, R.G.	Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.	Structure	2014	22	1161	1172
4TV3	25043846	Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design	2014-06-25	2014-08-06	Chen, P.,Deng, Y.L.,Bergqvist, S.,Falk, M.D.,Liu, W.,Timofeevski, S.,Brooun, A.	Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.	Protein Sci.	2014	23	1332	1340
4TUU	25043846	Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design	2014-06-24	2014-08-06	Chen, P.,Deng, Y.L.,Bergqvist, S.,Falk, M.D.,Liu, W.,Timofeevski, S.,Brooun, A.	Engineering of an isolated p110 alpha subunit of PI3K alpha permits crystallization and provides a platform for structure-based drug design.	Protein Sci.	2014	23	1332	1340
4OZE		A.aolicus LpxC in complex with native product	2014-02-15	2014-08-13	Miller, M.D.,Gao, N.,Ross, P.,Olivier, N.B.	Mechanistic insight from the crystal structure of A.aolicus LpxC in the presence of product	To Be Published	0	0	0	0
4OOY	25022578	Avibactam and class C beta-lactamases: mechanism of inhibition, conservation of binding pocket and implications for resistance	2014-02-04	2014-08-20	Lahiri, S.D.,Johnstone, M.R.,Ross, P.L.,McLaughlin, R.E.,Olivier, N.B.,Alm, R.A.	Avibactam and Class C beta-Lactamases: Mechanism of Inhibition, Conservation of the Binding Pocket, and Implications for Resistance.	Antimicrob.Agents Chemother.	2014	58	5704	5713
4PY1	25113930	Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine	2014-03-25	2014-09-03	Galatsis, P.,Henderson, J.L.,Kormos, B.L.,Han, S.,Kurumbail, R.G.,Wager, T.T.,Verhoest, P.R.,Noell, G.S.,Chen, Y.,Needle, E.,Berger, Z.,Steyn, S.J.,Houle, C.,Hirst, W.D.	Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold.	Bioorg.Med.Chem.Lett.	2014	24	4132	4140
4PZ3	25195884	High-resolution crystal structure of the human CD44 hyaluronan binding domain complex with undefined peptides	2014-03-28	2014-09-17	Liu, L.K.,Finzel, B.	High-resolution crystal structures of alternate forms of the human CD44 hyaluronan-binding domain reveal a site for protein interaction.	Acta Crystallogr F Struct Biol	2014	70	1155	1161
4U6V	25210036	Mechanisms of Neutralization of a Human Anti-Alpha Toxin Antibody	2014-07-29	2014-09-17	Oganesyan, V.,Peng, L.,Damschroder, M.M.,Cheng, L.,Sadowska, A.,Tkaczyk, C.,Sellman, B.R.,Wu, H.,Dall'Acqua, W.F.	Mechanisms of Neutralization of a Human Anti-alpha-toxin Antibody.	J.Biol.Chem.	2014	289	29874	29880
4U3B	25408833	LpxC from A.Aaeolicus in complex with the MMP inhibitor 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]tetrahydropyran-4-carbohydroxamic acid - compound 2	2014-07-19	2014-10-01	Murphy-Benenato, K.E.,Olivier, N.,Choy, A.,Ross, P.L.,Miller, M.D.,Thresher, J.,Gao, N.,Hale, M.R.	Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.	Acs Med.Chem.Lett.	2014	5	1213	1218
4QAQ	25253688	1.58 A resolution structure of CT263 (MTAN) from Chlamydia trachomatis	2014-05-05	2014-10-01	Barta, M.L.,Thomas, K.,Yuan, H.,Lovell, S.,Battaile, K.P.,Schramm, V.L.,Hefty, P.S.	Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.	J.Biol.Chem.	2014	289	32214	32229
4QFB	25253688	1.99 A resolution structure of SeMet-CT263 (MTAN) from Chlamydia trachomatis	2014-05-20	2014-10-01	Barta, M.L.,Thomas, K.,Yuan, H.,Lovell, S.,Battaile, K.P.,Schramm, V.L.,Hefty, P.S.	Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.	J.Biol.Chem.	2014	289	32214	32229
4QAR	25253688	1.45 A resolution structure of CT263 (MTAN) from Chlamydia trachomatis bound to Adenine	2014-05-05	2014-10-01	Barta, M.L.,Thomas, K.,Yuan, H.,Lovell, S.,Battaile, K.P.,Schramm, V.L.,Hefty, P.S.	Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.	J.Biol.Chem.	2014	289	32214	32229
4QAS	25253688	1.27 A resolution structure of CT263-D161N (MTAN) from Chlamydia trachomatis	2014-05-05	2014-10-01	Barta, M.L.,Thomas, K.,Yuan, H.,Lovell, S.,Battaile, K.P.,Schramm, V.L.,Hefty, P.S.	Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.	J.Biol.Chem.	2014	289	32214	32229
4QAT	25253688	1.75 A resolution structure of CT263-D161N (MTAN) from Chlamydia trachomatis bound to MTA	2014-05-05	2014-10-01	Barta, M.L.,Thomas, K.,Yuan, H.,Lovell, S.,Battaile, K.P.,Schramm, V.L.,Hefty, P.S.	Structural and Biochemical Characterization of Chlamydia trachomatis Hypothetical Protein CT263 Supports That Menaquinone Synthesis Occurs through the Futalosine Pathway.	J.Biol.Chem.	2014	289	32214	32229
4U3D	25408833	LpxC from A.Aaeolicus in complex with 4-[[4-[2-[4-(morpholinomethyl)phenyl]ethynyl]phenoxy]methyl]tetrahydropyran-4-carbohydroxamic acid (compound 9)	2014-07-19	2014-10-01	Murphy-Benenato, K.E.,Olivier, N.,Choy, A.,Ross, P.L.,Miller, M.D.,Thresher, J.,Gao, N.,Hale, M.R.	Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.	Acs Med.Chem.Lett.	2014	5	1213	1218
4RA4	25254961	Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)	2014-09-09	2014-10-08	George, D.M.,Breinlinger, E.C.,Argiriadi, M.A.,Zhang, Y.,Wang, J.,Bansal-Pakala, P.,Duignan, D.B.,Honore, P.,Lang, Q.,Mittelstadt, S.,Rundell, L.,Schwartz, A.,Sun, J.,Edmunds, J.J.	Optimized Protein Kinase C theta (PKC theta ) Inhibitors Reveal Only Modest Anti-inflammatory Efficacy in a Rodent Model of Arthritis.	J.Med.Chem.	2015	58	333	346
4PNT	25286857	Crystal Structure of human Tankyrase 2 in complex with 1,5-IQD.	2014-05-25	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PNL	25286857	Crystal structure of TNKS-2 in complex with DR2313.	2014-05-23	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4TK5	25286857	Crystal Structure of human Tankyrase 2 in complex with EB47.	2014-05-25	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4W7P	25248678	Crystal Structure of ROCK 1 bound to YB-15-QD37	2014-08-22	2014-10-15	Shaw, D.,Hollingworth, G.,Soldermann, N.,Sprague, E.,Schuler, W.,Vangrevelinghe, E.,Duggan, N.,Thomas, M.,Kosaka, T.,Waters, N.,van Eis, M.J.	Novel ROCK inhibitors for the treatment of pulmonary arterial hypertension.	Bioorg.Med.Chem.Lett.	2014	24	4812	4817
4Q9M	25287857	Crystal structure of UPPs in complex with FPP and an allosteric inhibitor	2014-05-01	2014-10-15	Danley, D.E.,Baima, E.T.,Mansour, M.,Fennell, K.F.,Chrunyk, B.A.,Mueller, J.P.,Liu, S.,Qiu, X.	Discovery and structural characterization of an allosteric inhibitor of bacterial cis-prenyltransferase.	Protein Sci.	2015	24	20	26
4PNS	25286857	Crystal Structure of human Tankyrase 2 in complex with INH2BP.	2014-05-25	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4TJU	25286857	Crystal Structure of human Tankyrase 2 in complex with 3,4-CPQ-5-C.	2014-05-25	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PNR	25286857	Crystal Structure of human Tankyrase 2 in complex with TIQ-A.	2014-05-24	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PNQ	25286857	Crystal Structure of human Tankyrase 2 in complex with 5AIQ.	2014-05-24	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PNN	25286857	Crystal Structure of human Tankyrase 2 in complex with 4HQN.	2014-05-24	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PNM	25286857	Crystal Structure of human Tankyrase 2 in complex with Nu1025.	2014-05-23	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4TKG	25286857	Crystal Structure of human Tankyrase 2 in complex with AZD2281.	2014-05-26	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PML	25286857	Crystal Structure of human Tankyrase 2 in complex with 3-amino-benzamide.	2014-05-22	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4TJW	25286857	Crystal Structure of human Tankyrase 2 in complex with PJ-34.	2014-05-25	2014-10-15	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4PIJ	25286958	X-ray crystal structure of the K11S/K63S double mutant of ubiquitin	2014-05-08	2014-10-29	Loll, P.J.,Xu, P.,Schmidt, J.T.,Melideo, S.L.	Enhancing ubiquitin crystallization through surface-entropy reduction.	Acta Crystallogr.,Sect.F	2014	70	1434	1442
4PIH	25286958	X-ray crystal structure of the K33S mutant of ubiquitin	2014-05-08	2014-10-29	Loll, P.J.,Xu, P.,Schmidt, J.T.,Melideo, S.L.	Enhancing ubiquitin crystallization through surface-entropy reduction.	Acta Crystallogr.,Sect.F	2014	70	1434	1442
4WF1	25368144	Crystal structure of the E. coli ribosome bound to negamycin.	2014-09-11	2014-11-05	Olivier, N.B.,Altman, R.B.,Noeske, J.,Basarab, G.S.,Code, E.,Ferguson, A.D.,Gao, N.,Huang, J.,Juette, M.F.,Livchak, S.,Miller, M.D.,Prince, D.B.,Cate, J.H.,Buurman, E.T.,Blanchard, S.C.	Negamycin induces translational stalling and miscoding by binding to the small subunit head domain of the Escherichia coli ribosome.	Proc.Natl.Acad.Sci.USA	2014	111	16274	16279
4TK0	25286857	Crystal Structure of human Tankyrase 2 in complex with DPQ.	2014-05-25	2014-11-05	Qiu, W.,Lam, R.,Voytyuk, O.,Romanov, V.,Gordon, R.,Gebremeskel, S.,Vodsedalek, J.,Thompson, C.,Beletskaya, I.,Battaile, K.P.,Pai, E.F.,Rottapel, R.,Chirgadze, N.Y.	Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.	Acta Crystallogr.,Sect.D	2014	70	2740	2753
4R8Y	25455483	BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium	2014-09-03	2014-11-05	Caldwell, J.P.,Mazzola, R.D.,Durkin, J.,Chen, J.,Chen, X.,Favreau, L.,Kennedy, M.,Kuvelkar, R.,Lee, J.,McHugh, N.,McKittrick, B.,Orth, P.,Stamford, A.,Strickland, C.,Voigt, J.,Wang, L.,Zhang, L.,Zhang, Q.,Zhu, Z.	Discovery of potent iminoheterocycle BACE1 inhibitors.	Bioorg.Med.Chem.Lett.	2014	24	5455	5459
4PKT	25372673	Anthrax toxin lethal factor with bound small molecule inhibitor 13	2014-05-15	2014-11-12	Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.	Acta Crystallogr.,Sect.D	2014	70	2813	2822
4PKU	25372673	Anthrax toxin lethal factor with bound small molecule inhibitor 15	2014-05-15	2014-11-12	Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.	Acta Crystallogr.,Sect.D	2014	70	2813	2822
4PKQ	25372673	Anthrax toxin lethal factor with bound zinc	2014-05-15	2014-11-12	Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.	Acta Crystallogr.,Sect.D	2014	70	2813	2822
4PKW	25372673	Anthrax toxin lethal factor with bound small molecule inhibitor GM6001	2014-05-15	2014-11-12	Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.	Acta Crystallogr.,Sect.D	2014	70	2813	2822
4PKV	25372673	Anthrax toxin lethal factor with bound small molecule inhibitor 16	2014-05-15	2014-11-12	Maize, K.M.,Kurbanov, E.K.,De La Mora-Rey, T.,Geders, T.W.,Hwang, D.J.,Walters, M.A.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.	Acta Crystallogr.,Sect.D	2014	70	2813	2822
4WXT		X-ray crystal structure of thioredoxin from Mycobacterium avium	2014-11-14	2014-11-26	Lukacs, C.M.,Arakaki, T.,Don Lorimer, D.D.,Edwards, T.E.	X-ray crystal structure of thioredoxin from Mycobacterium avium	To Be Published	0	0	0	0
4TY6	25405503	Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide	2014-07-07	2014-12-03	Hangeland, J.J.,Friends, T.J.,Rossi, K.A.,Smallheer, J.M.,Wang, C.,Sun, Z.,Corte, J.R.,Fang, T.,Wong, P.C.,Rendina, A.R.,Barbera, F.A.,Bozarth, J.M.,Luettgen, J.M.,Watson, C.A.,Zhang, G.,Wei, A.,Ramamurthy, V.,Morin, P.E.,Bisacchi, G.S.,Subramaniam, S.,Arunachalam, P.,Mathur, A.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L.	Phenylimidazoles as Potent and Selective Inhibitors of Coagulation Factor XIa with in Vivo Antithrombotic Activity.	J.Med.Chem.	2014	57	9915	9932
4WO5	25437913	Crystal structure of a BRAF kinase domain monomer	2014-10-15	2014-12-03	Thevakumaran, N.,Lavoie, H.,Critton, D.A.,Tebben, A.,Marinier, A.,Sicheri, F.,Therrien, M.	Crystal structure of a BRAF kinase domain monomer explains basis for allosteric regulation.	Nat.Struct.Mol.Biol.	2015	22	37	43
4NWF		Crystal structure of the tyrosine phosphatase SHP-2 with N308D mutation	2013-12-06	2014-12-10	Qiu, W.,Lin, A.,Hutchinson, A.,Romanov, V.,Ruzanov, M.,Thompson, C.,Lam, K.,Kisselman, G.,Battalie, K.,Chirgadze, N.Y.	Crystal structure of the tyrosine phosphatase SHP-2 with N308D mutation	To be Published	0	0	0	0
4NWG		Crystal structure of the tyrosine phosphatase SHP-2 with E139D mutation	2013-12-06	2014-12-10	Qiu, W.,Lin, A.,Hutchinson, A.,Romanov, V.,Ruzanov, M.,Thompson, C.,Lam, K.,Kisselman, G.,Battalie, K.,Chirgadze, N.Y.	Crystal structure of the tyrosine phosphatase SHP-2 with E139D mutation	To be Published	0	0	0	0
4ROB		2.8A resolution structure of SRPN2 (K198C) from Anopheles gambiae	2014-10-28	2014-12-24	Zhang, X.,Meekins, D.A.,An, C.,Zolkiewski, M.,Battaile, K.P.,Lovell, S.,Michel, K.	2.8A resolution structure of SRPN2 (K198C) from Anopheles gambiae	To be Published	0	0	0	0
4RSQ	25525260	2.9A resolution structure of SRPN2 (K198C/E359C) from Anopheles gambiae	2014-11-10	2014-12-24	Zhang, X.,Meekins, D.A.,An, C.,Zolkiewski, M.,Battaile, K.P.,Kanost, M.R.,Lovell, S.,Michel, K.	Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.	J.Biol.Chem.	2015	290	2946	2956
4RO9	25525260	2.0A resolution structure of SRPN2 (S358E) from Anopheles gambiae	2014-10-28	2014-12-24	Zhang, X.,Meekins, D.A.,An, C.,Zolkiewski, M.,Battaile, K.P.,Kanost, M.R.,Lovell, S.,Michel, K.	Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.	J.Biol.Chem.	2015	290	2946	2956
4ROA	25525260	1.90A resolution structure of SRPN2 (S358W) from Anopheles gambiae	2014-10-28	2014-12-24	Zhang, X.,Meekins, D.A.,An, C.,Zolkiewski, M.,Battaile, K.P.,Kanost, M.R.,Lovell, S.,Michel, K.	Structural and Inhibitory Effects of Hinge Loop Mutagenesis in Serpin-2 from the Malaria Vector Anopheles gambiae.	J.Biol.Chem.	2015	290	2946	2956
4O6L		Crystal Structure of TTK kinase domain with an inhibitor: 401498 (N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide)	2013-12-22	2014-12-24	Qiu, W.,Plotnikova, O.,Feher, M.,Awrey, D.E.,Chirgadze, N.Y.	Crystal Structure of TTK kinase domain with an inhibitor: 401498	TO BE PUBLISHED	0	0	0	0
4WAF	25589927	Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha	2014-08-29	2014-12-31	Barsanti, P.A.,Aversa, R.J.,Jin, X.,Pan, Y.,Lu, Y.,Elling, R.,Jain, R.,Knapp, M.,Lan, J.,Lin, X.,Rudewicz, P.,Sim, J.,Taricani, L.,Thomas, G.,Xiao, L.,Yue, Q.	Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.	Acs Med.Chem.Lett.	2015	6	37	41
4WV7	25544045	HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN WITH COVALENTLY LINKED NOVOLACTONE	2014-11-04	2015-01-14	Hassan, A.Q.,Kirby, C.A.,Zhou, W.,Schuhmann, T.,Kityk, R.,Kipp, D.R.,Baird, J.,Chen, J.,Chen, Y.,Chung, F.,Hoepfner, D.,Movva, N.R.,Pagliarini, R.,Petersen, F.,Quinn, C.,Quinn, D.,Riedl, R.,Schmitt, E.K.,Schitter, A.,Stams, T.,Studer, C.,Fortin, P.D.,Mayer, M.P.,Sadlish, H.	The novolactone natural product disrupts the allosteric regulation of hsp70.	Chem.Biol.	2015	22	87	97
4WV5	25544045	HEAT SHOCK PROTEIN 70 SUBSTRATE BINDING DOMAIN	2014-11-04	2015-01-14	Hassan, A.Q.,Kirby, C.A.,Zhou, W.,Schuhmann, T.,Kityk, R.,Kipp, D.R.,Baird, J.,Chen, J.,Chen, Y.,Chung, F.,Hoepfner, D.,Movva, N.R.,Pagliarini, R.,Petersen, F.,Quinn, C.,Quinn, D.,Riedl, R.,Schmitt, E.K.,Schitter, A.,Stams, T.,Studer, C.,Fortin, P.D.,Mayer, M.P.,Sadlish, H.	The novolactone natural product disrupts the allosteric regulation of hsp70.	Chem.Biol.	2015	22	87	97
4QPS	25552479	Crystal structure of Jak3 complexed to N-[3-(6-Phenylamino-pyrazin-2-yl)-3H-benzoimidazol-5-yl]-acrylamide	2014-06-24	2015-01-14	Goedken, E.R.,Argiriadi, M.A.,Banach, D.L.,Fiamengo, B.A.,Foley, S.E.,Frank, K.E.,George, J.S.,Harris, C.M.,Hobson, A.D.,Ihle, D.C.,Marcotte, D.,Merta, P.J.,Michalak, M.E.,Murdock, S.E.,Tomlinson, M.J.,Voss, J.W.	Tricyclic Covalent Inhibitors Selectively Target Jak3 through an Active Site Thiol.	J.Biol.Chem.	2015	290	4573	4589
4OJA		Structure of Hydra Cu-Zn superoxide dismutase	2014-01-21	2015-01-28	Subhadra, D.,Anupama, A.,Chirag, J.,Ramaswamy, S.,Sai Sudha, P.	Structure of a Cu-Zn Superoxide dismutase at an evolutionary crossroad.	To be Published	0	0	0	0
4S0T	25579995	STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1	2015-01-05	2015-02-04	Khan, J.A.,Camac, D.M.,Low, S.,Tebben, A.J.,Wensel, D.L.,Wright, M.C.,Su, J.,Jenny, V.,Gupta, R.D.,Ruzanov, M.,Russo, K.A.,Bell, A.,An, Y.,Bryson, J.W.,Gao, M.,Gambhire, P.,Baldwin, E.T.,Gardner, D.,Cavallaro, C.L.,Duncia, J.V.,Hynes, J.	Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.	J.Mol.Biol.	2015	427	924	942
4WA9	25686603	The crystal structure of human abl1 wild type kinase domain in complex with axitinib	2014-08-28	2015-02-11	Pemovska, T.,Johnson, E.,Kontro, M.,Repasky, G.A.,Chen, J.,Wells, P.,Cronin, C.N.,McTigue, M.,Kallioniemi, O.,Porkka, K.,Murray, B.W.,Wennerberg, K.	Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.	Nature	2015	519	102	105
4TWP	25686603	The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib	2014-07-01	2015-02-11	Pemovska, T.,Johnson, E.,Kontro, M.,Repasky, G.A.,Chen, J.,Wells, P.,Cronin, C.N.,McTigue, M.,Kallioniemi, O.,Porkka, K.,Murray, B.W.,Wennerberg, K.	Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.	Nature	2015	519	102	105
4S0S	25579995	STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN with ADNECTIN-1	2015-01-05	2015-02-11	Khan, J.A.,Camac, D.M.,Low, S.,Tebben, A.J.,Wensel, D.L.,Wright, M.C.,Su, J.,Jenny, V.,Gupta, R.D.,Ruzanov, M.,Russo, K.A.,Bell, A.,An, Y.,Bryson, J.W.,Gao, M.,Gambhire, P.,Baldwin, E.T.,Gardner, D.,Cavallaro, C.L.,Duncia, J.V.,Hynes, J.	Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.	J.Mol.Biol.	2015	427	924	942
4TO9	25640193	2.0A resolution structure of BfrB (N148L) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOA	25640193	1.95A resolution structure of Iron Bound BfrB (N148L) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOB	25640193	1.95A resolution structure of BfrB (Q151L) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOC	25640193	2.25A resolution structure of Iron Bound BfrB (Q151L) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOD	25640193	2.05A resolution structure of BfrB (D34F) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOE	25640193	2.20A resolution structure of Iron Bound BfrB (D34F) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOF	25640193	1.65A resolution structure of BfrB (C89S, K96C) crystal form 1 from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOG	25640193	1.80A resolution structure of BfrB (C89S, K96C) crystal form 2 from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4TOH	25640193	1.80A resolution structure of Iron Bound BfrB (C89S, K96C) from Pseudomonas aeruginosa	2014-06-05	2015-02-11	Yao, H.,Rui, H.,Kumar, R.,Eshelman, K.,Lovell, S.,Battaile, K.P.,Im, W.,Rivera, M.	Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.	Biochemistry	2015	54	1611	1627
4X6P	25728130	FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide	2014-12-08	2015-02-18	Pinto, D.J.,Smallheer, J.M.,Corte, J.R.,Austin, E.J.,Wang, C.,Fang, T.,Smith, L.M.,Rossi, K.A.,Rendina, A.R.,Bozarth, J.M.,Zhang, G.,Wei, A.,Ramamurthy, V.,Sheriff, S.,Myers, J.E.,Morin, P.E.,Luettgen, J.M.,Seiffert, D.A.,Quan, M.L.,Wexler, R.R.	Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.	Bioorg.Med.Chem.Lett.	2015	25	1635	1642
4X54		Crystal structure of an oxidoreductase (short chain dehydrogenase/reductase) from Brucella ovis	2014-12-04	2015-02-25	Lukacs, C.M.,Edwards, T.E.,Lorimer, D.D.	Crystal structure of an oxidoreductase/ short chain dehydrogenase from Brucella ovis	To Be Published	0	0	0	0
4S1G	25728416	Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium	2015-01-13	2015-02-25	McKittrick, B.A.,Caldwell, J.P.,Bara, T.,Boykow, G.,Chintala, M.,Clader, J.,Czarniecki, M.,Courneya, B.,Duffy, R.,Fleming, L.,Giessert, R.,Greenlee, W.J.,Heap, C.,Hong, L.,Huang, Y.,Iserloh, U.,Josien, H.,Khan, T.,Korfmacher, W.,Liang, X.,Mazzola, R.,Mitra, S.,Moore, K.,Orth, P.,Rajagopalan, M.,Roy, S.,Sakwa, S.,Strickland, C.,Vaccaro, H.,Voigt, J.,Wang, H.,Wong, J.,Zhang, R.,Zych, A.	Iminopyrimidinones: A novel pharmacophore for the development of orally active renin inhibitors.	Bioorg.Med.Chem.Lett.	2015	25	1592	1596
4WY6	25695670	Crystal structure of human BACE-1 bound to Compound 36	2014-11-15	2015-03-04	Butler, C.R.,Brodney, M.A.,Beck, E.M.,Barreiro, G.,Nolan, C.E.,Pan, F.,Vajdos, F.,Parris, K.,Varghese, A.H.,Helal, C.J.,Lira, R.,Doran, S.D.,Riddell, D.R.,Buzon, L.M.,Dutra, J.K.,Martinez-Alsina, L.A.,Ogilvie, K.,Murray, J.C.,Young, J.M.,Atchison, K.,Robshaw, A.,Gonzales, C.,Wang, J.,Zhang, Y.,O'Neill, B.T.	Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.	J.Med.Chem.	2015	58	2678	2702
4YDY		CRYSTAL STRUCTURE OF DARPIN 44C12V5 IN COMPLEX WITH HUMAN IL-4	2015-02-23	2015-03-04	Teplyakov, A.,Obmolova, G.,Gilliland, G.	CRYSTAL STRUCTURE OF DARPIN 44C12V5 IN COMPLEX WITH HUMAN IL-4	To Be Published	0	0	0	0
4X2L	25695670	Crystal structure of human BACE-1 bound to Compound 6	2014-11-26	2015-03-04	Butler, C.R.,Brodney, M.A.,Beck, E.M.,Barreiro, G.,Nolan, C.E.,Pan, F.,Vajdos, F.,Parris, K.,Varghese, A.H.,Helal, C.J.,Lira, R.,Doran, S.D.,Riddell, D.R.,Buzon, L.M.,Dutra, J.K.,Martinez-Alsina, L.A.,Ogilvie, K.,Murray, J.C.,Young, J.M.,Atchison, K.,Robshaw, A.,Gonzales, C.,Wang, J.,Zhang, Y.,O'Neill, B.T.	Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.	J.Med.Chem.	2015	58	2678	2702
4WZI	25775568	Crystal structure of crosslink stabilized long-form PDE4B	2014-11-19	2015-03-11	Cedervall, P.,Aulabaugh, A.,Geoghegan, K.F.,McLellan, T.J.,Pandit, J.	Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.	Proc.Natl.Acad.Sci.USA	2015	112	0	0
4X0F	25775568	Crystal structure of crosslink stabilized long-form PDE4B in complex with (R)-(-)-rolipram	2014-11-21	2015-03-11	Cedervall, P.,Aulabaugh, A.,Geoghegan, K.F.,McLellan, T.J.,Pandit, J.	Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.	Proc.Natl.Acad.Sci.USA	2015	112	0	0
4QCI	25707433	PDGF-B blocking antibody bound to PDGF-BB	2014-05-12	2015-03-11	Kuai, J.,Mosyak, L.,Brooks, J.,Cain, M.,Carven, G.J.,Ogawa, S.,Ishino, T.,Tam, M.,Lavallie, E.R.,Yang, Z.,Ponsel, D.,Rauchenberger, R.,Arch, R.,Pullen, N.	Characterization of Binding Mode of Action of a Blocking Anti-Platelet-Derived Growth Factor (PDGF)-B Monoclonal Antibody, MOR8457, Reveals Conformational Flexibility and Avidity Needed for PDGF-BB To Bind PDGF Receptor-beta.	Biochemistry	2015	54	1918	1929
4UXL	25733882	Structure of Human ROS1 Kinase Domain in Complex with PF-06463922	2014-08-25	2015-03-11	Zou, H.Y.,Li, Q.,Engstrom, L.D.,West, M.,Appleman, V.,Wong, K.A.,Mctigue, M.,Deng, Y.,Liu, W.,Brooun, A.,Timofeevski, S.,Mcdonnell, S.R.P.,Jiang, P.,Falk, M.D.,Lappin, P.B.,Affolter, T.,Nichols, T.,Hu, W.,Lam, J.,Johnson, T.W.,Smeal, T.,Charest, A.,Fantin, V.R.	Pf-06463922 is a Potent and Selective Next-Generation Ros1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant Ros1 Mutations.	Proc.Natl.Acad.Sci.USA	2015	112	3493	0
4W8D	25353650	Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).	2014-08-24	2015-03-18	Henderson, J.L.,Kormos, B.L.,Hayward, M.M.,Coffman, K.J.,Jasti, J.,Kurumbail, R.G.,Wager, T.T.,Verhoest, P.R.,Noell, G.S.,Chen, Y.,Needle, E.,Berger, Z.,Steyn, S.J.,Houle, C.,Hirst, W.D.,Galatsis, P.	Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.	J.Med.Chem.	2015	58	419	432
4W8E	25353650	Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342)	2014-08-24	2015-03-18	Henderson, J.L.,Kormos, B.L.,Hayward, M.M.,Coffman, K.J.,Jasti, J.,Kurumbail, R.G.,Wager, T.T.,Verhoest, P.R.,Noell, G.S.,Chen, Y.,Needle, E.,Berger, Z.,Steyn, S.J.,Houle, C.,Hirst, W.D.,Galatsis, P.	Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.	J.Med.Chem.	2015	58	419	432
4P13		Medium chain acyl-CoA dehydrogenase, K304E mutant	2014-02-24	2015-03-18	Battaile, K.P.,Mohsen, A.-W.,Vockley, J.	Medium chain acyl-CoA dehydrogenase, K304E mutant	To Be Published	0	0	0	0
4U8Z	25353650	Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475)	2014-08-05	2015-03-18	Henderson, J.L.,Kormos, B.L.,Hayward, M.M.,Coffman, K.J.,Jasti, J.,Kurumbail, R.G.,Wager, T.T.,Verhoest, P.R.,Noell, G.S.,Chen, Y.,Needle, E.,Berger, Z.,Steyn, S.J.,Houle, C.,Hirst, W.D.,Galatsis, P.	Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.	J.Med.Chem.	2015	58	419	432
4X8S	25764119	FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 4-BROMO-2-METHOXYPHENOL	2014-12-10	2015-03-25	Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S.	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.	J.Med.Chem.	2015	58	2799	2808
4X8T	25764119	FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 7-chloro-3,4-dihydroisoquinolin-1(2H)-one	2014-12-10	2015-03-25	Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S.	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.	J.Med.Chem.	2015	58	2799	2808
4X1Y	25431858	Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications	2014-11-25	2015-03-25	Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J.	Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.	J.Med.Chem.	2014	57	10527	10543
4X8U	25764119	FACTOR VIIA IN COMPLEX WITH THE INHIBITOR 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID	2014-12-10	2015-03-25	Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S.	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.	J.Med.Chem.	2015	58	2799	2808
4X8V	25764119	FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate)	2014-12-10	2015-03-25	Cheney, D.L.,Bozarth, J.M.,Metzler, W.J.,Morin, P.E.,Mueller, L.,Newitt, J.A.,Nirschl, A.H.,Rendina, A.R.,Tamura, J.K.,Wei, A.,Wen, X.,Wurtz, N.R.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S.	Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.	J.Med.Chem.	2015	58	2799	2808
4X1K	25431858	Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications	2014-11-24	2015-03-25	Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J.	Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.	J.Med.Chem.	2014	57	10527	10543
4X20	25431858	Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications	2014-11-25	2015-03-25	Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J.	Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.	J.Med.Chem.	2014	57	10527	10543
4XBD	25761614	1.45A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Orthorhombic P Form)	2014-12-16	2015-03-25	Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.	J.Med.Chem.	2015	58	3144	3155
4XBC	25761614	1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form)	2014-12-16	2015-03-25	Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.	J.Med.Chem.	2015	58	3144	3155
4X1I	25431858	Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications	2014-11-24	2015-03-25	Maderna, A.,Doroski, M.,Subramanyam, C.,Porte, A.,Leverett, C.A.,Vetelino, B.C.,Chen, Z.,Risley, H.,Parris, K.,Pandit, J.,Varghese, A.H.,Shanker, S.,Song, C.,Sukuru, S.C.,Farley, K.A.,Wagenaar, M.M.,Shapiro, M.J.,Musto, S.,Lam, M.H.,Loganzo, F.,O'Donnell, C.J.	Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.	J.Med.Chem.	2014	57	10527	10543
4XBB	25761614	1.85A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate	2014-12-16	2015-03-25	Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.	J.Med.Chem.	2015	58	3144	3155
4XXS	25781223	Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine	2015-01-30	2015-04-01	Brodney, M.A.,Beck, E.M.,Butler, C.R.,Barreiro, G.,Johnson, E.F.,Riddell, D.,Parris, K.,Nolan, C.E.,Fan, Y.,Atchison, K.,Gonzales, C.,Robshaw, A.E.,Doran, S.D.,Bundesmann, M.W.,Buzon, L.,Dutra, J.,Henegar, K.,LaChapelle, E.,Hou, X.,Rogers, B.N.,Pandit, J.,Lira, R.,Martinez-Alsina, L.,Mikochik, P.,Murray, J.C.,Ogilvie, K.,Price, L.,Sakya, S.M.,Yu, A.,Zhang, Y.,O'Neill, B.T.	Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.	J.Med.Chem.	2015	58	3223	3252
4PTE	25845281	Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b	2014-03-10	2015-04-08	Sivaprakasam, P.,Han, X.,Civiello, R.L.,Jacutin-Porte, S.,Kish, K.,Pokross, M.,Lewis, H.A.,Ahmed, N.,Szapiel, N.,Newitt, J.A.,Baldwin, E.T.,Xiao, H.,Krause, C.M.,Park, H.,Nophsker, M.,Lippy, J.S.,Burton, C.R.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M.	Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.	Bioorg.Med.Chem.Lett.	2015	25	1856	1863
4PTG	25845281	Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b	2014-03-10	2015-04-08	Sivaprakasam, P.,Han, X.,Civiello, R.L.,Jacutin-Porte, S.,Kish, K.,Pokross, M.,Lewis, H.A.,Ahmed, N.,Szapiel, N.,Newitt, J.A.,Baldwin, E.T.,Xiao, H.,Krause, C.M.,Park, H.,Nophsker, M.,Lippy, J.S.,Burton, C.R.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M.	Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.	Bioorg.Med.Chem.Lett.	2015	25	1856	1863
4XUE	25815153	Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b	2015-01-25	2015-04-15	Harrison, S.T.,Poslusney, M.S.,Mulhearn, J.J.,Zhao, Z.,Kett, N.R.,Schubert, J.W.,Melamed, J.Y.,Allison, T.J.,Patel, S.B.,Sanders, J.M.,Sharma, S.,Smith, R.F.,Hall, D.L.,Robinson, R.G.,Sachs, N.A.,Hutson, P.H.,Wolkenberg, S.E.,Barrow, J.C.	Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT).	Acs Med.Chem.Lett.	2015	6	318	323
4Z9M		Crystal structure of human sarcomeric mitochondrial creatine kinase	2015-04-10	2015-04-22	Rabeh, W.M.,Tempel, W.,Nedyalkova, L.,Landry, R.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Bochkarev, A.,Park, H.	Crystal structure of human sarcomeric mitochondrial creatine kinase	To Be Published	0	0	0	0
4WEL	26005529	Crystal structure of Pseudomonas aeruginosa PBP3 with SMC-3176	2014-09-10	2015-04-22	Murphy-Benenato, K.E.,Dangel, B.,Davis, H.E.,Durand-Reville, T.F.,Ferguson, A.D.,Gao, N.,Jahic, H.,Mueller, J.P.,Manyak, E.L.,Quiroga, O.,Rooney, M.,Sha, L.,Sylvester, M.,Wu, F.,Zambrowski, M.,Zhao, S.X.	SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.	Acs Med.Chem.Lett.	2015	6	537	542
4WEJ	26005529	Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted allyl monocarbam	2014-09-10	2015-04-22	Murphy-Benenato, K.E.,Dangel, B.,Davis, H.E.,Durand-Reville, T.F.,Ferguson, A.D.,Gao, N.,Jahic, H.,Mueller, J.P.,Manyak, E.L.,Quiroga, O.,Rooney, M.,Sha, L.,Sylvester, M.,Wu, F.,Zambrowski, M.,Zhao, S.X.	SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.	Acs Med.Chem.Lett.	2015	6	537	542
4WEK	26005529	Crystal structure of Pseudomonas aeruginosa PBP3 with a R4 substituted vinyl monocarbam	2014-09-10	2015-04-22	Murphy-Benenato, K.E.,Dangel, B.,Davis, H.E.,Durand-Reville, T.F.,Ferguson, A.D.,Gao, N.,Jahic, H.,Mueller, J.P.,Manyak, E.L.,Quiroga, O.,Rooney, M.,Sha, L.,Sylvester, M.,Wu, F.,Zambrowski, M.,Zhao, S.X.	SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.	Acs Med.Chem.Lett.	2015	6	537	542
4YT7	25881820	Factor VIIa in complex with the inhibitor 2-(2-{(R)-[(4-carbamimidoylphenyl)amino][5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl]methyl}-1H-imidazol-4-yl)benzamide	2015-03-17	2015-04-29	Glunz, P.W.,Cheng, X.,Cheney, D.L.,Weigelt, C.A.,Wei, A.,Luettgen, J.M.,Wong, P.C.,Wexler, R.R.,Priestley, E.S.	Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.	Bioorg.Med.Chem.Lett.	2015	25	2169	2173
4YT6	25881820	Factor VIIa in complex with the inhibitor 4-{[(R)-[5-ethoxy-2-fluoro-3-(propan-2-yloxy)phenyl](4-phenyl-1H-imidazol-2-yl)methyl]amino}benzenecarboximidamide	2015-03-17	2015-04-29	Glunz, P.W.,Cheng, X.,Cheney, D.L.,Weigelt, C.A.,Wei, A.,Luettgen, J.M.,Wong, P.C.,Wexler, R.R.,Priestley, E.S.	Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.	Bioorg.Med.Chem.Lett.	2015	25	2169	2173
4PAV		Structure of hypothetical protein SA1046 from S. aureus.	2014-04-10	2015-05-06	Battaile, K.P.,Mulichak, A.,Lam, R.,Lam, K.,Soloveychik, M.,Romanov, V.,Jones, K.,Pai, E.F.,Chirgadze, N.Y.	Structure of hypothetical protein SA1046 from S. aureus.	To Be Published	0	0	0	0
4PAW		Structure of hypothetical protein HP1257.	2014-04-10	2015-05-06	Battaile, K.P.,Lam, R.,Lam, K.,Romanov, V.,Jones, K.,Soloveychik, M.,Pai, E.F.,Chirgadze, N.Y.	Structure of hypothetical protein HP1257.	To Be Published	0	0	0	0
4Z9L	12954329	THE STRUCTURE OF JNK3 IN COMPLEX WITH AN IMIDAZOLE-PYRIMIDINE INHIBITOR	2015-04-10	2015-05-06	Scapin, G.,Patel, S.B.,Lisnock, J.,Becker, J.W.,LoGrasso, P.V.	The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity.	Chem.Biol.	2003	10	705	712
4PAU		Hypothetical protein SA1058 from S. aureus.	2014-04-10	2015-05-06	Battaile, K.P.,Lam, R.,Wu-Brown, J.,Romanov, V.,Jones, K.,Pai, E.F.,Chirgadze, N.Y.	Hypothetical protein SA1058 from S. aureus.	To Be Published	0	0	0	0
4QDE		Dcps in complex with covalent inhibitor	2014-05-13	2015-05-13	Liu, S.	Dcps in complex with covalent inhibitors	To be Published	0	0	0	0
4XHJ	25918416	gHgL of Varicella-zoster virus in complex with human neutralizing antibodies.	2015-01-05	2015-05-13	Xing, Y.,Oliver, S.L.,Nguyen, T.,Ciferri, C.,Nandi, A.,Hickman, J.,Giovani, C.,Yang, E.,Palladino, G.,Grose, C.,Uematsu, Y.,Lilja, A.E.,Arvin, A.M.,Carfi, A.	A site of varicella-zoster virus vulnerability identified by structural studies of neutralizing antibodies bound to the glycoprotein complex gHgL.	Proc.Natl.Acad.Sci.USA	2015	112	6056	6061
4XI5	25918416	gHgL of varicella-zoster virus in complex with human neutralizing antibodies	2015-01-06	2015-05-13	Xing, Y.,Oliver, S.L.,Nguyen, T.,Ciferri, C.,Nandi, A.,Hickman, J.,Giovani, C.,Yang, E.,Palladino, G.,Grose, C.,Uematsu, Y.,Lilja, A.E.,Arvin, A.M.,Carfi, A.	A site of varicella-zoster virus vulnerability identified by structural studies of neutralizing antibodies bound to the glycoprotein complex gHgL.	Proc.Natl.Acad.Sci.USA	2015	112	6056	6061
4QDV		Dcps in complex with covalent ligand	2014-05-14	2015-05-20	Liu, S.	Dcps in complex with covalent ligands targeting Tyrosines	To be Published	0	0	0	0
4YZU	25937013	Rapid development of two Factor IXa inhibitors from Hit to Lead	2015-03-25	2015-05-20	Parker, D.L.,Walsh, S.,Li, B.,Kim, E.,Sharipour, A.,Smith, C.,Chen, Y.H.,Berger, R.,Harper, B.,Zhang, T.,Park, M.,Shu, M.,Wu, J.,Xu, J.,Dewnani, S.,Sherer, E.C.,Hruza, A.,Reichert, P.,Geissler, W.,Sonatore, L.,Ellsworth, K.,Balkovec, J.,Greenlee, W.,Wood, H.B.	Rapid development of two factor IXa inhibitors from hit to lead.	Bioorg.Med.Chem.Lett.	2015	25	2321	2325
4QEB		Dcps in complex with covalent inhibitor targeting Tyrosine	2014-05-15	2015-05-20	Liu, S.	Human Dcps in complex with covalent inhibitor	To be Published	0	0	0	0
4Z0K	25937013	Rapid development of two Factor IXa inhibitors from Hit to Lead	2015-03-26	2015-05-20	Parker, D.L.,Walsh, S.,Li, B.,Kim, E.,Sharipour, A.,Smith, C.,Chen, Y.H.,Berger, R.,Harper, B.,Zhang, T.,Park, M.,Shu, M.,Wu, J.,Xu, J.,Dewnani, S.,Sherer, E.C.,Hruza, A.,Reichert, P.,Geissler, W.,Sonatore, L.,Ellsworth, K.,Balkovec, J.,Greenlee, W.,Wood, H.B.	Rapid development of two factor IXa inhibitors from hit to lead.	Bioorg.Med.Chem.Lett.	2015	25	2321	2325
4YP8	26101573	Irak4-inhibitor co-structure	2015-03-12	2015-05-20	McElroy, W.T.,Tan, Z.,Ho, G.,Paliwal, S.,Li, G.,Seganish, W.M.,Tulshian, D.,Tata, J.,Fischmann, T.O.,Sondey, C.,Bian, H.,Bober, L.,Jackson, J.,Garlisi, C.G.,Devito, K.,Fossetta, J.,Lundell, D.,Niu, X.	Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.	Acs Med.Chem.Lett.	2015	6	677	682
4Y73	26101574	Crystal structure of IRAK4 kinase domain with inhibitor	2015-02-13	2015-05-20	Lim, J.,Altman, M.D.,Baker, J.,Brubaker, J.D.,Chen, H.,Chen, Y.,Fischmann, T.,Gibeau, C.,Kleinschek, M.A.,Leccese, E.,Lesburg, C.,Maclean, J.K.,Moy, L.Y.,Mulrooney, E.F.,Presland, J.,Rakhilina, L.,Smith, G.F.,Steinhuebel, D.,Yang, R.	Discovery of 5-Amino-N-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide Inhibitors of IRAK4.	Acs Med.Chem.Lett.	2015	6	683	688
4YND	26101576	The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2	2015-03-09	2015-05-20	Sweis, R.F.,Wang, Z.,Algire, M.,Arrowsmith, C.H.,Brown, P.J.,Chiang, G.G.,Guo, J.,Jakob, C.G.,Kennedy, S.,Li, F.,Maag, D.,Shaw, B.,Soni, N.B.,Vedadi, M.,Pappano, W.N.	Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2.	Acs Med.Chem.Lett.	2015	6	695	700
4YO6	26101573	Irak4-inhibitor co-structure	2015-03-11	2015-05-20	McElroy, W.T.,Tan, Z.,Ho, G.,Paliwal, S.,Li, G.,Seganish, W.M.,Tulshian, D.,Tata, J.,Fischmann, T.O.,Sondey, C.,Bian, H.,Bober, L.,Jackson, J.,Garlisi, C.G.,Devito, K.,Fossetta, J.,Lundell, D.,Niu, X.	Potent and Selective Amidopyrazole Inhibitors of IRAK4 That Are Efficacious in a Rodent Model of Inflammation.	Acs Med.Chem.Lett.	2015	6	677	682
4Y8X	26005539	Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate	2015-02-16	2015-05-27	Hu, Z.,Wong, P.C.,Gilligan, P.J.,Han, W.,Pabbisetty, K.B.,Bozarth, J.M.,Crain, E.J.,Harper, T.,Luettgen, J.M.,Myers, J.E.,Ramamurthy, V.,Rossi, K.A.,Sheriff, S.,Watson, C.A.,Wei, A.,Zheng, J.J.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L.	Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety.	ACS Med Chem Lett	2015	6	590	595
4ZAE	25978966	Development of a novel class of potent and selective FIXa inhibitors	2015-04-13	2015-06-03	Zhang, T.,Andre, P.,Bateman, T.J.,Chen, Y.H.,Desai, K.,Ellsworth, K.,Geissler, W.M.,Guo, L.,Hruza, A.,Jian, T.,Meng, D.,Parker, D.L.,Qian, X.,Reichert, P.,Sherer, E.C.,Shu, M.,Smith, C.J.,Sonatore, L.M.,Tschirret-Guth, R.,Nolting, A.F.,Orr, R.,Campeau, L.C.,Araki, K.,Nishimura, T.,Sakurada, I.,Wood, H.B.	Development of a novel class of potent and selective FIXa inhibitors.	Bioorg.Med.Chem.Lett.	2015	25	4945	4949
4YES	26005532	Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium	2015-02-24	2015-06-17	Chobanian, H.R.,Pio, B.,Guo, Y.,Shen, H.,Huffman, M.A.,Madeira, M.,Salituro, G.,Terebetski, J.L.,Ormes, J.,Jochnowitz, N.,Hoos, L.,Zhou, Y.,Lewis, D.,Hawes, B.,Mitnaul, L.,O'Neill, K.,Ellsworth, K.,Wang, L.,Biftu, T.,Duffy, J.L.	Improved Stability of Proline-Derived Direct Thrombin Inhibitors through Hydroxyl to Heterocycle Replacement.	Acs Med.Chem.Lett.	2015	6	553	557
4YHJ	26134571	Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4 (GRK4)	2015-02-27	2015-07-08	Allen, S.J.,Parthasarathy, G.,Darke, P.L.,Diehl, R.E.,Ford, R.E.,Hall, D.L.,Johnson, S.A.,Reid, J.C.,Rickert, K.W.,Shipman, J.M.,Soisson, S.M.,Zuck, P.,Munshi, S.K.,Lumb, K.J.	Structure and Function of the Hypertension Variant A486V of G Protein-coupled Receptor Kinase 4.	J.Biol.Chem.	2015	290	20360	20373
4WYE	26068403	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis complexed with a DSF fragment hit	2014-11-17	2015-07-08	Dai, R.,Geders, T.W.,Liu, F.,Park, S.W.,Schnappinger, D.,Aldrich, C.C.,Finzel, B.C.	Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.	J.Med.Chem.	2015	58	5208	5217
4WYF	26068403	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a DSF fragment hit	2014-11-17	2015-07-08	Dai, R.,Geders, T.W.,Liu, F.,Park, S.W.,Schnappinger, D.,Aldrich, C.C.,Finzel, B.C.	Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.	J.Med.Chem.	2015	58	5208	5217
4WYG	26068403	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis complexed with a fragment hit	2014-11-17	2015-07-08	Dai, R.,Geders, T.W.,Liu, F.,Park, S.W.,Schnappinger, D.,Aldrich, C.C.,Finzel, B.C.	Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.	J.Med.Chem.	2015	58	5208	5217
4WYC	26068403	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a thiazole benzamide inhibitor	2014-11-17	2015-07-08	Dai, R.,Geders, T.W.,Liu, F.,Park, S.W.,Schnappinger, D.,Aldrich, C.C.,Finzel, B.C.	Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.	J.Med.Chem.	2015	58	5208	5217
4WYD	26068403	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase from Mycobacterium tuberculosis complexed with a fragment from DSF screening	2014-11-17	2015-07-15	Dai, R.,Geders, T.W.,Liu, F.,Park, S.W.,Schnappinger, D.,Aldrich, C.C.,Finzel, B.C.	Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.	J.Med.Chem.	2015	58	5208	5217
4UB0	25621507	New design for monovalent bispecific IgG through cysteine engineering of the CH1-CL interface	2014-08-11	2015-07-15	Mazor, Y.,Oganesyan, V.,Yang, C.,Hansen, A.,Wang, J.,Liu, H.,Sachsenmeier, K.,Carlson, M.,Gadre, D.V.,Borrok, M.J.,Yu, X.Q.,Dall'Acqua, W.,Wu, H.,Chowdhury, P.S.	Improving target cell specificity using a novel monovalent bispecific IgG design.	Mabs	2015	7	377	389
4ZXY	26151189	FACTOR VIIA IN COMPLEX WITH THE INHIBITOR (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione	2015-05-20	2015-07-22	Priestley, E.S.,Cheney, D.L.,DeLucca, I.,Wei, A.,Luettgen, J.M.,Rendina, A.R.,Wong, P.C.,Wexler, R.R.	Structure-Based Design of Macrocyclic Coagulation Factor VIIa Inhibitors.	J.Med.Chem.	2015	58	6225	6236
4QVX	25313317	Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo	2014-07-16	2015-07-22	Tao, Z.F.,Hasvold, L.,Wang, L.,Wang, X.,Petros, A.M.,Park, C.H.,Boghaert, E.R.,Catron, N.D.,Chen, J.,Colman, P.M.,Czabotar, P.E.,Deshayes, K.,Fairbrother, W.J.,Flygare, J.A.,Hymowitz, S.G.,Jin, S.,Judge, R.A.,Koehler, M.F.,Kovar, P.J.,Lessene, G.,Mitten, M.J.,Ndubaku, C.O.,Nimmer, P.,Purkey, H.E.,Oleksijew, A.,Phillips, D.C.,Sleebs, B.E.,Smith, B.J.,Smith, M.L.,Tahir, S.K.,Watson, K.G.,Xiao, Y.,Xue, J.,Zhang, H.,Zobel, K.,Rosenberg, S.H.,Tse, C.,Leverson, J.D.,Elmore, S.W.,Souers, A.J.	Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity.	ACS MED.CHEM.LETT.	2014	5	1088	1093
4ZR1	26515067	Hydroxylase domain of scs7p	2015-05-11	2015-07-29	Zhu, G.,Koszelak-Rosenblum, M.,Connelly, S.M.,Dumont, M.E.,Malkowski, M.G.	The Crystal Structure of an Integral Membrane Fatty Acid alpha-Hydroxylase.	J.Biol.Chem.	2015	290	29820	29833
4ZIA	26169829	Crystal Structure of STAT3 N-terminal domain	2015-04-28	2015-07-29	Hu, T.,Yeh, J.E.,Pinello, L.,Jacob, J.,Chakravarthy, S.,Yuan, G.C.,Chopra, R.,Frank, D.A.	Impact of the N-Terminal Domain of STAT3 in STAT3-Dependent Transcriptional Activity.	Mol.Cell.Biol.	2015	35	3284	3300
4ZR0	26515067	Full length scs7p (only hydroxylase domain visible)	2015-05-11	2015-07-29	Zhu, G.,Koszelak-Rosenblum, M.,Connelly, S.M.,Dumont, M.E.,Malkowski, M.G.	The Crystal Structure of an Integral Membrane Fatty Acid alpha-Hydroxylase.	J.Biol.Chem.	2015	290	29820	29833
5BWJ	26321039	Structural characterization and modeling of the Borrelia burgdorferi hybrid histidine kinase Hk1 periplasmic sensor	2015-06-08	2015-07-29	Bauer, W.J.,Luthra, A.,Zhu, G.,Radolf, J.D.,Malkowski, M.G.,Caimano, M.J.	Structural characterization and modeling of the Borrelia burgdorferi hybrid histidine kinase Hk1 periplasmic sensor: A system for sensing small molecules associated with tick feeding.	J.Struct.Biol.	2015	192	48	58
5C0W	26222026	Structure of a 12-subunit nuclear exosome complex bound to single-stranded RNA substrates	2015-06-12	2015-07-29	Makino, D.L.,Schuch, B.,Stegmann, E.,Baumgartner, M.,Basquin, C.,Conti, E.	RNA degradation paths in a 12-subunit nuclear exosome complex.	Nature	2015	524	54	58
4WZ5	27622821	Crystal structure of P. aeruginosa OXA10	2014-11-18	2015-08-05	McKinney, D.C.,Zhou, F.,Eyermann, C.J.,Ferguson, A.D.,Prince, D.B.,Breen, J.,Giacobbe, R.A.,Lahiri, S.,Verheijen, J.C.	4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors.	Acs Infect Dis.	2015	1	310	316
4ZPE	26195137	BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one	2015-05-07	2015-08-05	Egbertson, M.,McGaughey, G.B.,Pitzenberger, S.M.,Stauffer, S.R.,Coburn, C.A.,Stachel, S.J.,Yang, W.,Barrow, J.C.,Neilson, L.A.,McWherter, M.,Perlow, D.,Fahr, B.,Munshi, S.,Allison, T.J.,Holloway, K.,Selnick, H.G.,Yang, Z.,Swestock, J.,Simon, A.J.,Sankaranarayanan, S.,Colussi, D.,Tugusheva, K.,Lai, M.T.,Pietrak, B.,Haugabook, S.,Jin, L.,Chen, I.W.,Holahan, M.,Stranieri-Michener, M.,Cook, J.J.,Vacca, J.,Graham, S.L.	Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.	Bioorg.Med.Chem.Lett.	2015	25	4812	4819
4ZPF	26195137	BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one	2015-05-07	2015-08-05	Egbertson, M.,McGaughey, G.B.,Pitzenberger, S.M.,Stauffer, S.R.,Coburn, C.A.,Stachel, S.J.,Yang, W.,Barrow, J.C.,Neilson, L.A.,McWherter, M.,Perlow, D.,Fahr, B.,Munshi, S.,Allison, T.J.,Holloway, K.,Selnick, H.G.,Yang, Z.,Swestock, J.,Simon, A.J.,Sankaranarayanan, S.,Colussi, D.,Tugusheva, K.,Lai, M.T.,Pietrak, B.,Haugabook, S.,Jin, L.,Chen, I.W.,Holahan, M.,Stranieri-Michener, M.,Cook, J.J.,Vacca, J.,Graham, S.L.	Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.	Bioorg.Med.Chem.Lett.	2015	25	4812	4819
4ZPG	26195137	BACE1 in complex with 8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one	2015-05-07	2015-08-05	Egbertson, M.,McGaughey, G.B.,Pitzenberger, S.M.,Stauffer, S.R.,Coburn, C.A.,Stachel, S.J.,Yang, W.,Barrow, J.C.,Neilson, L.A.,McWherter, M.,Perlow, D.,Fahr, B.,Munshi, S.,Allison, T.J.,Holloway, K.,Selnick, H.G.,Yang, Z.,Swestock, J.,Simon, A.J.,Sankaranarayanan, S.,Colussi, D.,Tugusheva, K.,Lai, M.T.,Pietrak, B.,Haugabook, S.,Jin, L.,Chen, I.W.,Holahan, M.,Stranieri-Michener, M.,Cook, J.J.,Vacca, J.,Graham, S.L.	Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.	Bioorg.Med.Chem.Lett.	2015	25	4812	4819
4WYY	27622821	Crystal Structure of P. aeruginosa AmpC	2014-11-18	2015-08-05	McKinney, D.C.,Zhou, F.,Eyermann, C.J.,Ferguson, A.D.,Prince, D.B.,Breen, J.,Giacobbe, R.A.,Lahiri, S.,Verheijen, J.C.	4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors.	ACS Infect Dis	2015	1	310	316
4WZ4	27622821	Crystal structure of P. aeruginosa AmpC	2014-11-18	2015-08-05	McKinney, D.C.,Zhou, F.,Eyermann, C.J.,Ferguson, A.D.,Prince, D.B.,Breen, J.,Giacobbe, R.A.,Lahiri, S.,Verheijen, J.C.	4,5-Disubstituted 6-Aryloxy-1,3-dihydrobenzo[c][1,2]oxaboroles Are Broad-Spectrum Serine beta-Lactamase Inhibitors.	ACS Infect Dis	2015	1	310	316
5C0X	26222026	Structure of a 12-subunit nuclear exosome complex bound to structured RNA	2015-06-12	2015-08-05	Makino, D.L.,Schuch, B.,Stegmann, E.,Baumgartner, M.,Basquin, C.,Conti, E.	RNA degradation paths in a 12-subunit nuclear exosome complex.	Nature	2015	524	54	58
5D1J	15027863	CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 (CDK2-WT) COMPLEX WITH N-[5-[[[5-(1,1-DIMETHYLETHYL)-2-OXAZOLYL] METHYL]THIO]-2-THIAZOLYL]-4-PIPERIDINECARBOXAMIDE (BMS-387032)	2015-08-04	2015-08-12	Misra, R.N.,Xiao, H.Y.,Kim, K.S.,Lu, S.,Han, W.C.,Barbosa, S.A.,Hunt, J.T.,Rawlins, D.B.,Shan, W.,Ahmed, S.Z.,Qian, L.,Chen, B.C.,Zhao, R.,Bednarz, M.S.,Kellar, K.A.,Mulheron, J.G.,Batorsky, R.,Roongta, U.,Kamath, A.,Marathe, P.,Ranadive, S.A.,Sack, J.S.,Tokarski, J.S.,Pavletich, N.P.,Lee, F.Y.F.,Webster, K.R.,Kimball, S.D.	N-(Cycloalkylamino)Acyl-2-Aminothiazole Inhibitors Of Cyclin-Dependent Kinase 2. N-[5-[[[5-(1,1-Dimethylethyl) -2-Oxazolyl]Methyl]Thio]-2-Thiazolyl]-4-Piperidinecarboxamide (Bms-387032), A Highly Efficacious And Selective Antitumor Agent	J.Med.Chem.	2004	47	1719	0
5BXB	26334369	Crystal structure of pentameric KCTD1 BTB domain form 1	2015-06-08	2015-09-02	Ji, A.X.,Chu, A.,Nielsen, T.K.,Benlekbir, S.,Rubinstein, J.L.,Prive, G.G.	Structural Insights into KCTD Protein Assembly and Cullin3 Recognition.	J.Mol.Biol.	2016	428	92	107
5BXD	26334369	Crystal structure of pentameric KCTD1 BTB domain form 2	2015-06-08	2015-09-02	Ji, A.X.,Chu, A.,Nielsen, T.K.,Benlekbir, S.,Rubinstein, J.L.,Prive, G.G.	Structural Insights into KCTD Protein Assembly and Cullin3 Recognition.	J.Mol.Biol.	2016	428	92	107
4XTW	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 46 with azide in place of 2'OH	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
4ZTM	26288698	Irak4-inhibitor co-structure	2015-05-14	2015-09-02	Seganish, W.M.,Fischmann, T.O.,Sherborne, B.,Matasi, J.,Lavey, B.,McElroy, W.T.,Tulshian, D.,Tata, J.,Sondey, C.,Garlisi, C.G.,Devito, K.,Fossetta, J.,Lundell, D.,Niu, X.	Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.	Acs Med.Chem.Lett.	2015	6	942	947
4XTV	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
4ZTN	26288698	Irak4-inhibitor co-structure	2015-05-14	2015-09-02	Seganish, W.M.,Fischmann, T.O.,Sherborne, B.,Matasi, J.,Lavey, B.,McElroy, W.T.,Tulshian, D.,Tata, J.,Sondey, C.,Garlisi, C.G.,Devito, K.,Fossetta, J.,Lundell, D.,Niu, X.	Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.	Acs Med.Chem.Lett.	2015	6	942	947
4ZTL	26288698	Irak4-inhibitor co-structure	2015-05-14	2015-09-02	Seganish, W.M.,Fischmann, T.O.,Sherborne, B.,Matasi, J.,Lavey, B.,McElroy, W.T.,Tulshian, D.,Tata, J.,Sondey, C.,Garlisi, C.G.,Devito, K.,Fossetta, J.,Lundell, D.,Niu, X.	Discovery and Structure Enabled Synthesis of 2,6-Diaminopyrimidin-4-one IRAK4 Inhibitors.	Acs Med.Chem.Lett.	2015	6	942	947
5BXH	26334369	Crystal structure of pentameric KCTD9 BTB domain	2015-06-08	2015-09-02	Ji, A.X.,Chu, A.,Nielsen, T.K.,Benlekbir, S.,Rubinstein, J.L.,Prive, G.G.	Structural Insights into KCTD Protein Assembly and Cullin3 Recognition.	J.Mol.Biol.	2016	428	92	107
4XTX	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 57 with azide in place of ribose 2'OH	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
4XU0	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 73 that has a 2'-methyl on the ribose	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
4XTZ	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 69 that has a fluorine in place of the ribose 2'OH	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
4XTY	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with Fluorine in place of 2'OH	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
4XU2	26299766	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 87 with a 3'deoxy ribose	2015-01-24	2015-09-02	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tiwari, D.,Liu, F.,Dawadi, S.,Nandakumar, M.,Rhee, K.Y.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.	J.Med.Chem.	2015	58	7349	7369
5D8P	26368531	2.35A resolution structure of iron bound BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa	2015-08-17	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5D8S	26368531	2.55A resolution structure of BfrB (E85A) from Pseudomonas aeruginosa	2015-08-17	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5D8Q	26368531	2.20A resolution structure of BfrB (L68A) from Pseudomonas aeruginosa	2015-08-17	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5D8O	26368531	1.90A resolution structure of BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa	2015-08-17	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5D8X	26368531	1.50A resolution structure of BfrB (L68A E81A) from Pseudomonas aeruginosa	2015-08-18	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5D8Y	26368531	2.05A resolution structure of iron bound BfrB (L68A E81A) from Pseudomonas aeruginosa	2015-08-18	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5D8R	26368531	2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa	2015-08-17	2015-09-23	Wang, Y.,Yao, H.,Cheng, Y.,Lovell, S.,Battaile, K.P.,Midaugh, C.R.,Rivera, M.	Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.	Biochemistry	2015	54	6162	6175
5C26	26381330	Crystal structure of SYK in complex with compound 1	2015-06-15	2015-10-07	Lovering, F.,Aevazelis, C.,Chang, J.,Dehnhardt, C.,Fitz, L.,Han, S.,Janz, K.,Lee, J.,Kaila, N.,McDonald, J.,Moore, W.,Moretto, A.,Papaioannou, N.,Richard, D.,Ryan, M.S.,Wan, Z.K.,Thorarensen, A.	Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).	Chemmedchem	2016	11	217	233
5C27	26381330	Crystal structure of SYK in complex with compound 2	2015-06-15	2015-10-07	Lovering, F.,Aevazelis, C.,Chang, J.,Dehnhardt, C.,Fitz, L.,Han, S.,Janz, K.,Lee, J.,Kaila, N.,McDonald, J.,Moore, W.,Moretto, A.,Papaioannou, N.,Richard, D.,Ryan, M.S.,Wan, Z.K.,Thorarensen, A.	Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).	Chemmedchem	2016	11	217	233
5C45	26416753	Selective Small Molecule Inhibition of the FMN Riboswitch	2015-06-17	2015-10-07	Howe, J.A.,Wang, H.,Fischmann, T.O.,Balibar, C.J.,Xiao, L.,Galgoci, A.M.,Malinverni, J.C.,Mayhood, T.,Villafania, A.,Nahvi, A.,Murgolo, N.,Barbieri, C.M.,Mann, P.A.,Carr, D.,Xia, E.,Zuck, P.,Riley, D.,Painter, R.E.,Walker, S.S.,Sherborne, B.,de Jesus, R.,Pan, W.,Plotkin, M.A.,Wu, J.,Rindgen, D.,Cummings, J.,Garlisi, C.G.,Zhang, R.,Sheth, P.R.,Gill, C.J.,Tang, H.,Roemer, T.	Selective small-molecule inhibition of an RNA structural element.	Nature	2015	526	672	677
5C2H	26378882	PDE10 complexed with 6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[3-(2-quinolyl)propoxy]pyrimidin-4-amine	2015-06-15	2015-10-07	Shipe, W.D.,Sharik, S.S.,Barrow, J.C.,McGaughey, G.B.,Theberge, C.R.,Uslaner, J.M.,Yan, Y.,Renger, J.J.,Smith, S.M.,Coleman, P.J.,Cox, C.D.	Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.	J.Med.Chem.	2015	58	7888	7894
4ZTJ	26397965	Crystal Structure of the Prototype Foamy Virus Intasome with a 2-Pyridinone Aminal Inhibitor	2015-05-14	2015-10-07	Raheem, I.T.,Walji, A.M.,Klein, D.,Sanders, J.M.,Powell, D.A.,Abeywickrema, P.,Barbe, G.,Bennet, A.,Clas, S.D.,Dubost, D.,Embrey, M.,Grobler, J.,Hafey, M.J.,Hartingh, T.J.,Hazuda, D.J.,Miller, M.D.,Moore, K.P.,Pajkovic, N.,Patel, S.,Rada, V.,Rearden, P.,Schreier, J.D.,Sisko, J.,Steele, T.G.,Truchon, J.F.,Wai, J.,Xu, M.,Coleman, P.J.	Discovery of 2-Pyridinone Aminals: A Prodrug Strategy to Advance a Second Generation of HIV-1 Integrase Strand Transfer Inhibitors.	J.Med.Chem.	2015	58	8154	8165
4RHZ		Crystal structure of Cry23Aa1 and Cry37Aa1 binary protein complex	2014-10-03	2015-10-28	Rydel, T.J.,Sivasupramanian, S.,Williams, J.M.,Brown, G.R.,Fu, X.,Sturman, E.J.,Roberts, J.K.,Guzov, V.M.,Seale, J.W.,Moshiri, F.M.,Zheng, M.,Halls, C.,Evdokimov, A.	The Associated Bacillus thuringiensis Binary Protein Complex of Cry23Aa1 and Cry37Aa1: Crystal Structure, Insecticidal Data, and Pore Formation Modeling.	To be Published	0	0	0	0
4WHU		BROMO domain of CREB binding protein	2014-09-23	2015-10-28	Hett, E.C.,Piatnitski Chekler, E.L.,Basak, A.,Bonin, P.D.,Denny, R.A.,Flick, A.C.,Geoghegan, K.F.,Liu, S.,Pletcher, M.T.,Robinson, R.P.,Sahasrabudhe, P.,Salter, S.,Stock, I.A.,Jones, L.H.	Direct photocapture of bromodomains using tropolone chemical probes	To Be Published	0	0	0	0
4WHW		Direct photocapture of bromodomains using tropolone chemical probes	2014-09-23	2015-10-28	Hett, E.C.,Piatnitski Chekler, E.L.,Basak, A.,Bonin, P.D.,Denny, R.A.,Flick, A.C.,Geoghegan, K.F.,Liu, S.,Pletcher, M.T.,Robinson, R.P.,Sahasrabudhe, P.,Salter, S.,Stock, I.A.,Jones, L.H.	Direct photocapture of bromodomains using tropolone chemical probes	To Be Published	0	0	0	0
5CAQ	26455919	EGFR kinase domain mutant ""TMLR"" with compound 33	2015-06-29	2015-10-28	Heald, R.,Bowman, K.K.,Bryan, M.C.,Burdick, D.,Chan, B.,Chan, E.,Chen, Y.,Clausen, S.,Dominguez-Fernandez, B.,Eigenbrot, C.,Elliott, R.,Hanan, E.J.,Jackson, P.,Knight, J.,La, H.,Lainchbury, M.,Malek, S.,Mann, S.,Merchant, M.,Mortara, K.,Purkey, H.,Schaefer, G.,Schmidt, S.,Seward, E.,Sideris, S.,Shao, L.,Wang, S.,Yeap, K.,Yen, I.,Yu, C.,Heffron, T.P.	Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.	J.Med.Chem.	2015	58	8877	8895
5C2B		anti-CXCL13 parental scFv - 3B4	2015-06-15	2015-11-04	Tu, C.,Terrabube, V.,Tam, A.,Stochaj, W.,Fennell, B.,Lin, L.,Stahl, M.,LaVallie, E.,Somers, W.,Finlay, W.,Mosyak, L.,Bard, J.,Cunningham, O.	Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair	To Be Published	0	0	0	0
5C6W		anti-CXCL13 scFv - E10	2015-06-23	2015-11-04	Tu, C.,Terraube, V.,Tam, A.,Stochaj, W.,Fennell, B.,Lin, L.,Stahl, M.,LaVallie, E.,Somers, W.,Finlay, W.,Mosyak, L.,Bard, J.,Cunningham, O.	Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair	To Be Published	0	0	0	0
5CBA	26515064	3B4 in complex with CXCL13 - 3B4-CXCL13	2015-06-30	2015-11-04	Tu, C.,Terraube, V.,Tam, A.S.,Stochaj, W.,Fennell, B.J.,Lin, L.,Stahl, M.,LaVallie, E.R.,Somers, W.,Finlay, W.J.,Mosyak, L.,Bard, J.,Cunningham, O.	A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).	J. Biol. Chem.	2016	291	1267	1276
5CBE	26515064	E10 in complex with CXCL13	2015-06-30	2015-11-04	Tu, C.,Terraube, V.,Tam, A.S.,Stochaj, W.,Fennell, B.J.,Lin, L.,Stahl, M.,LaVallie, E.R.,Somers, W.,Finlay, W.J.,Mosyak, L.,Bard, J.,Cunningham, O.	A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).	J. Biol. Chem.	2016	291	1267	1276
4XM7	26578066	Anthrax toxin lethal factor with ligand-induced binding pocket	2015-01-14	2015-11-11	Maize, K.M.,Kurbanov, E.K.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor.	Febs Lett.	2015	589	3836	3841
4XM8	26578066	Anthrax toxin lethal factor with ligand-induced binding pocket	2015-01-14	2015-11-11	Maize, K.M.,Kurbanov, E.K.,Johnson, R.L.,Amin, E.A.,Finzel, B.C.	Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor.	Febs Lett.	2015	589	3836	3841
4ZNE	26527150	IgG1 Fc-FcgammaRI ecd complex	2015-05-04	2015-11-11	Oganesyan, V.,Mazor, Y.,Yang, C.,Cook, K.E.,Woods, R.M.,Ferguson, A.,Bowen, M.A.,Martin, T.,Zhu, J.,Wu, H.,Dall'Acqua, W.F.	Structural insights into the interaction of human IgG1 with Fc gamma RI: no direct role of glycans in binding.	Acta Crystallogr.,Sect.D	2015	71	2354	2361
5D1T	26492514	Anthrax toxin lethal factor with hydroxamic acid inhibitor	2015-08-04	2015-11-11	Kurbanov, E.K.,Chiu, T.L.,Solberg, J.,Francis, S.,Maize, K.M.,Fernandez, J.,Johnson, R.L.,Hawkinson, J.E.,Walters, M.A.,Finzel, B.C.,Amin, E.A.	Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.	J.Med.Chem.	2015	58	8723	8733
5D1S	26492514	Anthrax toxin lethal factor with hydroxamic acid inhibitor	2015-08-04	2015-11-11	Kurbanov, E.K.,Chiu, T.L.,Solberg, J.,Francis, S.,Maize, K.M.,Fernandez, J.,Johnson, R.L.,Hawkinson, J.E.,Walters, M.A.,Finzel, B.C.,Amin, E.A.	Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.	J.Med.Chem.	2015	58	8723	8733
5D1U	26492514	Anthrax toxin lethal factor with hydroxamic acid inhibitor	2015-08-04	2015-11-11	Kurbanov, E.K.,Chiu, T.L.,Solberg, J.,Francis, S.,Maize, K.M.,Fernandez, J.,Johnson, R.L.,Hawkinson, J.E.,Walters, M.A.,Finzel, B.C.,Amin, E.A.	Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.	J.Med.Chem.	2015	58	8723	8733
4WZ6	26444971	Human CFTR aa389-678 (NBD1), deltaF508 with three solubilizing mutations, bound ATP	2014-11-18	2015-11-11	Hall, J.D.,Wang, H.,Byrnes, L.J.,Shanker, S.,Wang, K.,Efremov, I.V.,Chong, P.A.,Forman-Kay, J.D.,Aulabaugh, A.E.	Binding screen for cystic fibrosis transmembrane conductance regulator correctors finds new chemical matter and yields insights into cystic fibrosis therapeutic strategy.	Protein Sci.	2016	25	360	373
5C4O	26640126	Identification of a Novel Allosteric Binding Site for RORgt Inhibitors	2015-06-18	2015-12-16	Scheepstra, M.,Leysen, S.,van Almen, G.C.,Miller, J.R.,Piesvaux, J.,Kutilek, V.,van Eenennaam, H.,Zhang, H.,Barr, K.,Nagpal, S.,Soisson, S.M.,Kornienko, M.,Wiley, K.,Elsen, N.,Sharma, S.,Correll, C.C.,Trotter, B.W.,van der Stelt, M.,Oubrie, A.,Ottmann, C.,Parthasarathy, G.,Brunsveld, L.	Identification of an allosteric binding site for ROR gamma t inhibition.	Nat Commun	2015	6	8833	8833
5C4S	26640126	Identification of a Novel Allosteric Binding Site for RORgt Inhibitors	2015-06-18	2015-12-16	Scheepstra, M.,Leysen, S.,van Almen, G.C.,Miller, J.R.,Piesvaux, J.,Kutilek, V.,van Eenennaam, H.,Zhang, H.,Barr, K.,Nagpal, S.,Soisson, S.M.,Kornienko, M.,Wiley, K.,Elsen, N.,Sharma, S.,Correll, C.C.,Trotter, B.W.,van der Stelt, M.,Oubrie, A.,Ottmann, C.,Parthasarathy, G.,Brunsveld, L.	Identification of an allosteric binding site for ROR gamma t inhibition.	Nat Commun	2015	6	8833	8833
5C4U	26640126	Identification of a Novel Allosteric Binding Site for RORgt Inhibitors	2015-06-18	2015-12-16	Scheepstra, M.,Leysen, S.,van Almen, G.C.,Miller, J.R.,Piesvaux, J.,Kutilek, V.,van Eenennaam, H.,Zhang, H.,Barr, K.,Nagpal, S.,Soisson, S.M.,Kornienko, M.,Wiley, K.,Elsen, N.,Sharma, S.,Correll, C.C.,Trotter, B.W.,van der Stelt, M.,Oubrie, A.,Ottmann, C.,Parthasarathy, G.,Brunsveld, L.	Identification of an allosteric binding site for ROR gamma t inhibition.	Nat Commun	2015	6	8833	8833
5C4T	26640126	Identification of a Novel Allosteric Binding Site for RORgt Inhibitors	2015-06-18	2015-12-16	Scheepstra, M.,Leysen, S.,van Almen, G.C.,Miller, J.R.,Piesvaux, J.,Kutilek, V.,van Eenennaam, H.,Zhang, H.,Barr, K.,Nagpal, S.,Soisson, S.M.,Kornienko, M.,Wiley, K.,Elsen, N.,Sharma, S.,Correll, C.C.,Trotter, B.W.,van der Stelt, M.,Oubrie, A.,Ottmann, C.,Parthasarathy, G.,Brunsveld, L.	Identification of an allosteric binding site for ROR gamma t inhibition.	Nat Commun	2015	6	8833	8833
4OBT	27999583	Crystal structure of Arabidopsis thaliana cytosolic triose phosphate isomerase	2014-01-07	2016-01-13	Lopez-Castillo, L.M.,Jimenez-Sandoval, P.,Baruch-Torres, N.,Trasvina-Arenas, C.H.,Diaz-Quezada, C.,Lara-Gonzalez, S.,Winkler, R.,Brieba, L.G.	Structural Basis for Redox Regulation of Cytoplasmic and Chloroplastic Triosephosphate Isomerases from Arabidopsis thaliana.	Front Plant Sci	2016	7	1817	1817
4ZHA		Factor Xa complex with GTC000102	2015-04-24	2016-01-13	Convery, M.A.	Factor Xa complex with GTC000102	To Be Published	0	0	0	0
5DI1	26617966	MAP4K4 in complex with an inhibitor	2015-08-31	2016-01-13	Ammirati, M.,Bagley, S.W.,Bhattacharya, S.K.,Buckbinder, L.,Carlo, A.A.,Conrad, R.,Cortes, C.,Dow, R.L.,Dowling, M.S.,El-Kattan, A.,Ford, K.,Guimaraes, C.R.,Hepworth, D.,Jiao, W.,LaPerle, J.,Liu, S.,Londregan, A.,Loria, P.M.,Mathiowetz, A.M.,Munchhof, M.,Orr, S.T.,Petersen, D.N.,Price, D.A.,Skoura, A.,Smith, A.C.,Wang, J.	Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment.	Acs Med.Chem.Lett.	2015	6	1128	1133
4XTU		Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)	2015-01-24	2016-01-13	Bockman, M.R.,Kalinda, A.S.,Petrelli, R.,De la Mora-Rey, T.,Tawari, D.,Liu, F.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor (N-({[(1R,2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxycyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)	To be Published	0	0	0	0
4XJL		Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound	2015-01-08	2016-01-20	Dai, R.	Fragment based inhibitor design of Mycobacterium tuberculosis BioA (http://hdl.handle.net/11299/171084)	Thesis, University Of Minnesot	2015	0	0	0
4XJM		Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound	2015-01-08	2016-01-20	Finzel, B.C.,Dai, R.	Fragment based inhibitor design of Mycobacterium tuberculosis BioA (http://hdl.handle.net/11299/171084)	Thesis, University of Minnesot	2015	0	0	0
4XJP	28594172	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead	2015-01-08	2016-01-20	Liu, F.,Dawadi, S.,Maize, K.M.,Dai, R.,Park, S.W.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.	J. Med. Chem.	2017	60	5507	5520
4XJO	28594172	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead	2015-01-08	2016-01-20	Liu, F.,Dawadi, S.,Maize, K.M.,Dai, R.,Park, S.W.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.	J. Med. Chem.	2017	60	5507	5520
5H89	26697759	Crystal structure of mRojoA mutant - T16V - P63Y - W143G - L163V	2015-12-23	2016-01-27	Pandelieva, A.T.,Baran, M.J.,Calderini, G.F.,McCann, J.L.,Tremblay, V.,Sarvan, S.,Davey, J.A.,Couture, J.F.,Chica, R.A.	Brighter Red Fluorescent Proteins by Rational Design of Triple-Decker Motif.	Acs Chem.Biol.	2016	11	508	517
5H88	26697759	Crystal structure of mRojoA mutant - T16V -P63F - W143A - L163V	2015-12-23	2016-01-27	Pandelieva, A.T.,Baran, M.J.,Calderini, G.F.,McCann, J.L.,Tremblay, V.,Sarvan, S.,Davey, J.A.,Couture, J.F.,Chica, R.A.	Brighter Red Fluorescent Proteins by Rational Design of Triple-Decker Motif.	Acs Chem.Biol.	2016	11	508	517
5H87	26697759	Crystal structure of mRojoA mutant - P63H - W143S	2015-12-23	2016-01-27	Pandelieva, A.T.,Baran, M.J.,Calderini, G.F.,McCann, J.L.,Tremblay, V.,Sarvan, S.,Davey, J.A.,Couture, J.F.,Chica, R.A.	Brighter Red Fluorescent Proteins by Rational Design of Triple-Decker Motif.	Acs Chem.Biol.	2016	11	508	517
5DKP	26818454	Crystal Structure of N. meningitidis ClpP in complex with agonist ADEP A54556.	2015-09-03	2016-01-27	Goodreid, J.D.,Janetzko, J.,Santa Maria, J.P.,Wong, K.S.,Leung, E.,Eger, B.T.,Bryson, S.,Pai, E.F.,Gray-Owen, S.D.,Walker, S.,Houry, W.A.,Batey, R.A.	Development and Characterization of Potent Cyclic Acyldepsipeptide Analogues with Increased Antimicrobial Activity.	J.Med.Chem.	2016	59	624	646
5F94	26751161	Crystal structure of GSK3b in complex with Compound 15: 2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide	2015-12-09	2016-02-03	Luo, G.,Chen, L.,Burton, C.R.,Xiao, H.,Sivaprakasam, P.,Krause, C.M.,Cao, Y.,Liu, N.,Lippy, J.,Clarke, W.J.,Snow, K.,Raybon, J.,Arora, V.,Pokross, M.,Kish, K.,Lewis, H.A.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M.	Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.	J.Med.Chem.	2016	59	1041	1051
5F95	26751161	Crystal structure of GSK3b in complex with Compound 18: 2-[(cyclopropylcarbonyl)amino]-N-(4-phenylpyridin-3-yl)pyridine-4-carboxamide	2015-12-09	2016-02-03	Luo, G.,Chen, L.,Burton, C.R.,Xiao, H.,Sivaprakasam, P.,Krause, C.M.,Cao, Y.,Liu, N.,Lippy, J.,Clarke, W.J.,Snow, K.,Raybon, J.,Arora, V.,Pokross, M.,Kish, K.,Lewis, H.A.,Langley, D.R.,Macor, J.E.,Dubowchik, G.M.	Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.	J.Med.Chem.	2016	59	1041	1051
5HG9	26756222	EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one	2016-01-08	2016-02-03	Cheng, H.,Nair, S.K.,Murray, B.W.,Almaden, C.,Bailey, S.,Baxi, S.,Behenna, D.,Cho-Schultz, S.,Dalvie, D.,Dinh, D.M.,Edwards, M.P.,Feng, J.L.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.D.,Jackson-Fisher, A.,Jalaie, M.,Johnson, T.O.,Kania, R.S.,Kephart, S.,Lafontaine, J.,Lunney, B.,Liu, K.K.,Liu, Z.,Matthews, J.,Nagata, A.,Niessen, S.,Ornelas, M.A.,Orr, S.T.,Pairish, M.,Planken, S.,Ren, S.,Richter, D.,Ryan, K.,Sach, N.,Shen, H.,Smeal, T.,Solowiej, J.,Sutton, S.,Tran, K.,Tseng, E.,Vernier, W.,Walls, M.,Wang, S.,Weinrich, S.L.,Xin, S.,Xu, H.,Yin, M.J.,Zientek, M.,Zhou, R.,Kath, J.C.	Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.	J.Med.Chem.	2016	59	2005	2024
5FI4	26774655	Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model	2015-12-22	2016-02-03	Han, W.,Menezes, D.L.,Xu, Y.,Knapp, M.S.,Elling, R.,Burger, M.T.,Ni, Z.J.,Smith, A.,Lan, J.,Williams, T.E.,Verhagen, J.,Huh, K.,Merritt, H.,Chan, J.,Kaufman, S.,Voliva, C.F.,Pecchi, S.	Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.	Bioorg.Med.Chem.Lett.	2016	26	742	746
5HG5	26756222	EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide	2016-01-08	2016-02-03	Cheng, H.,Nair, S.K.,Murray, B.W.,Almaden, C.,Bailey, S.,Baxi, S.,Behenna, D.,Cho-Schultz, S.,Dalvie, D.,Dinh, D.M.,Edwards, M.P.,Feng, J.L.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.D.,Jackson-Fisher, A.,Jalaie, M.,Johnson, T.O.,Kania, R.S.,Kephart, S.,Lafontaine, J.,Lunney, B.,Liu, K.K.,Liu, Z.,Matthews, J.,Nagata, A.,Niessen, S.,Ornelas, M.A.,Orr, S.T.,Pairish, M.,Planken, S.,Ren, S.,Richter, D.,Ryan, K.,Sach, N.,Shen, H.,Smeal, T.,Solowiej, J.,Sutton, S.,Tran, K.,Tseng, E.,Vernier, W.,Walls, M.,Wang, S.,Weinrich, S.L.,Xin, S.,Xu, H.,Yin, M.J.,Zientek, M.,Zhou, R.,Kath, J.C.	Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.	J.Med.Chem.	2016	59	2005	2024
5HG8	26756222	EGFR (L858R, T790M, V948R) in complex with N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide	2016-01-08	2016-02-03	Cheng, H.,Nair, S.K.,Murray, B.W.,Almaden, C.,Bailey, S.,Baxi, S.,Behenna, D.,Cho-Schultz, S.,Dalvie, D.,Dinh, D.M.,Edwards, M.P.,Feng, J.L.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.D.,Jackson-Fisher, A.,Jalaie, M.,Johnson, T.O.,Kania, R.S.,Kephart, S.,Lafontaine, J.,Lunney, B.,Liu, K.K.,Liu, Z.,Matthews, J.,Nagata, A.,Niessen, S.,Ornelas, M.A.,Orr, S.T.,Pairish, M.,Planken, S.,Ren, S.,Richter, D.,Ryan, K.,Sach, N.,Shen, H.,Smeal, T.,Solowiej, J.,Sutton, S.,Tran, K.,Tseng, E.,Vernier, W.,Walls, M.,Wang, S.,Weinrich, S.L.,Xin, S.,Xu, H.,Yin, M.J.,Zientek, M.,Zhou, R.,Kath, J.C.	Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.	J.Med.Chem.	2016	59	2005	2024
5DGJ	26823007	1.0A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (20-mer) inhibitor	2015-08-27	2016-02-10	Damalanka, V.C.,Kim, Y.,Alliston, K.R.,Weerawarna, P.M.,Galasiti Kankanamalage, A.C.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.	J.Med.Chem.	2016	59	1899	1913
5DG6	26823007	2.35A resolution structure of Norovirus 3CL protease in complex an oxadiazole-based, cell permeable macrocyclic (21-mer) inhibitor	2015-08-27	2016-02-10	Damalanka, V.C.,Kim, Y.,Alliston, K.R.,Weerawarna, P.M.,Galasiti Kankanamalage, A.C.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.	J.Med.Chem.	2016	59	1899	1913
5H8B	26985319	Crystal structure of CK2 with compound 2	2015-12-23	2016-02-10	Dowling, J.E.,Alimzhanov, M.,Bao, L.,Chuaqui, C.,Denz, C.R.,Jenkins, E.,Larsen, N.A.,Lyne, P.D.,Pontz, T.,Ye, Q.,Holdgate, G.A.,Snow, L.,O'Connell, N.,Ferguson, A.D.	Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.	Acs Med.Chem.Lett.	2016	7	300	305
5H8E	26985319	Crystal structure of CK2 with compound 7h	2015-12-23	2016-02-10	Dowling, J.E.,Alimzhanov, M.,Bao, L.,Chuaqui, C.,Denz, C.R.,Jenkins, E.,Larsen, N.A.,Lyne, P.D.,Pontz, T.,Ye, Q.,Holdgate, G.A.,Snow, L.,O'Connell, N.,Ferguson, A.D.	Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.	Acs Med.Chem.Lett.	2016	7	300	305
5FA5	26912361	Crystal Structure of PRMT5:MEP50 in complex with MTA and H4 peptide	2015-12-10	2016-02-24	Mavrakis, K.J.,McDonald, E.R.,Schlabach, M.R.,Billy, E.,Hoffman, G.R.,deWeck, A.,Ruddy, D.A.,Venkatesan, K.,Yu, J.,McAllister, G.,Stump, M.,deBeaumont, R.,Ho, S.,Yue, Y.,Liu, Y.,Yan-Neale, Y.,Yang, G.,Lin, F.,Yin, H.,Gao, H.,Kipp, D.R.,Zhao, S.,McNamara, J.T.,Sprague, E.R.,Zheng, B.,Lin, Y.,Cho, Y.S.,Gu, J.,Crawford, K.,Ciccone, D.,Vitari, A.C.,Lai, A.,Capka, V.,Hurov, K.,Porter, J.A.,Tallarico, J.,Mickanin, C.,Lees, E.,Pagliarini, R.,Keen, N.,Schmelzle, T.,Hofmann, F.,Stegmeier, F.,Sellers, W.R.	Disordered methionine metabolism in MTAP/CDKN2A-deleted cancers leads to dependence on PRMT5.	Science	2016	351	1208	1213
5HD4	26832798	Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide	2016-01-04	2016-02-24	Jha, S.,Morris, E.J.,Hruza, A.,Mansueto, M.S.,Schroeder, G.K.,Arbanas, J.,McMasters, D.,Restaino, C.R.,Dayananth, P.,Black, S.,Elsen, N.L.,Mannarino, A.,Cooper, A.,Fawell, S.,Zawel, L.,Jayaraman, L.,Samatar, A.A.	Dissecting Therapeutic Resistance to ERK Inhibition.	Mol.Cancer Ther.	2016	15	548	559
5EWJ	26912815	CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH IFENPRODIL	2015-11-20	2016-03-02	Stroebel, D.,Buhl, D.L.,Knafels, J.D.,Chanda, P.K.,Green, M.,Sciabola, S.,Mony, L.,Paoletti, P.,Pandit, J.	A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.	Mol.Pharmacol.	2016	89	541	551
5EWM	26912815	CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH EVT-101	2015-11-20	2016-03-02	Stroebel, D.,Buhl, D.L.,Knafels, J.D.,Chanda, P.K.,Green, M.,Sciabola, S.,Mony, L.,Paoletti, P.,Pandit, J.	A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.	Mol.Pharmacol.	2016	89	541	551
5EWL	26912815	CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH MK-22	2015-11-20	2016-03-02	Stroebel, D.,Buhl, D.L.,Knafels, J.D.,Chanda, P.K.,Green, M.,Sciabola, S.,Mony, L.,Paoletti, P.,Pandit, J.	A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.	Mol.Pharmacol.	2016	89	541	551
5HDX	26937601	BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5F19	26859324	The Crystal Structure of Aspirin Acetylated Human Cyclooxygenase-2	2015-11-30	2016-03-16	Lucido, M.J.,Orlando, B.J.,Vecchio, A.J.,Malkowski, M.G.	Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry.	Biochemistry	2016	55	1226	1238
5F1A	26859324	The Crystal Structure of Salicylate Bound to Human Cyclooxygenase-2	2015-11-30	2016-03-16	Lucido, M.J.,Orlando, B.J.,Vecchio, A.J.,Malkowski, M.G.	Crystal Structure of Aspirin-Acetylated Human Cyclooxygenase-2: Insight into the Formation of Products with Reversed Stereochemistry.	Biochemistry	2016	55	1226	1238
5HD0	26937601	BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-04	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5HDZ	26937601	BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5HDV	26937601	BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5EUD	27013389	S1P Lyase Bacterial Surrogate bound to N-(1-(4-(3-hydroxyprop-1-yn-1-yl)phenyl)-2-((4-methoxy-2,5-dimethylbenzyl)amino)ethyl)-5-methylisoxazole-3-carboxamide	2015-11-18	2016-03-16	Argiriadi, M.A.,Banach, D.,Radziejewska, E.,Marchie, S.,DiMauro, J.,Dinges, J.,Dominguez, E.,Hutchins, C.,Judge, R.A.,Queeney, K.,Wallace, G.,Harris, C.M.	Creation of a S1P Lyase bacterial surrogate for structure-based drug design.	Bioorg.Med.Chem.Lett.	2016	26	2293	2296
5HDU	26937601	BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5HE7	26937601	BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5EUE	27013389	S1P Lyase Bacterial Surrogate bound to N-(2-((4-methoxy-2,5-dimethylbenzyl)amino)-1-phenylethyl)-5-methylisoxazole-3-carboxamide	2015-11-18	2016-03-16	Argiriadi, M.A.,Banach, D.,Radziejewska, E.,Marchie, S.,DiMauro, J.,Dinges, J.,Dominguez, E.,Hutchins, C.,Judge, R.A.,Queeney, K.,Wallace, G.,Harris, C.M.	Creation of a S1P Lyase bacterial surrogate for structure-based drug design.	Bioorg.Med.Chem.Lett.	2016	26	2293	2296
5HE4	26937601	BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5HE5	26937601	BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium	2016-01-05	2016-03-16	Mandal, M.,Wu, Y.,Misiaszek, J.,Li, G.,Buevich, A.,Caldwell, J.P.,Liu, X.,Mazzola, R.D.,Orth, P.,Strickland, C.,Voigt, J.,Wang, H.,Zhu, Z.,Chen, X.,Grzelak, M.,Hyde, L.A.,Kuvelkar, R.,Leach, P.T.,Terracina, G.,Zhang, L.,Zhang, Q.,Michener, M.S.,Smith, B.,Cox, K.,Grotz, D.,Favreau, L.,Mitra, K.,Kazakevich, I.,McKittrick, B.A.,Greenlee, W.,Kennedy, M.E.,Parker, E.M.,Cumming, J.N.,Stamford, A.W.	Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.	J.Med.Chem.	2016	59	3231	3248
5HX8	26927423	Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one	2016-01-29	2016-03-16	Simov, V.,Deshmukh, S.V.,Dinsmore, C.J.,Elwood, F.,Fernandez, R.B.,Garcia, Y.,Gibeau, C.,Gunaydin, H.,Jung, J.,Katz, J.D.,Kraybill, B.,Lapointe, B.,Patel, S.B.,Siu, T.,Su, H.,Young, J.R.	Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	1803	1808
5FBO	26985298	BTK-inhibitor co-structure	2015-12-14	2016-03-23	Liu, J.,Guiadeen, D.,Krikorian, A.,Gao, X.,Wang, J.,Boga, S.B.,Alhassan, A.B.,Yu, Y.,Vaccaro, H.,Liu, S.,Yang, C.,Wu, H.,Cooper, A.,de Man, J.,Kaptein, A.,Maloney, K.,Hornak, V.,Gao, Y.D.,Fischmann, T.O.,Raaijmakers, H.,Vu-Pham, D.,Presland, J.,Mansueto, M.,Xu, Z.,Leccese, E.,Zhang-Hoover, J.,Knemeyer, I.,Garlisi, C.G.,Bays, N.,Stivers, P.,Brandish, P.E.,Hicks, A.,Kim, R.,Kozlowski, J.A.	Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.	ACS Med Chem Lett	2016	7	198	203
5HMH	26985323	HDM2 in complex with a 3,3-Disubstituted Piperidine	2016-01-16	2016-04-06	Bogen, S.L.,Pan, W.,Gibeau, C.R.,Lahue, B.R.,Ma, Y.,Nair, L.G.,Seigel, E.,Shipps, G.W.,Tian, Y.,Wang, Y.,Lin, Y.,Liu, M.,Liu, S.,Mirza, A.,Wang, X.,Lipari, P.,Seidel-Dugan, C.,Hicklin, D.J.,Bishop, W.R.,Rindgen, D.,Nomeir, A.,Prosise, W.,Reichert, P.,Scapin, G.,Strickland, C.,Doll, R.J.	Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.	Acs Med.Chem.Lett.	2016	7	324	329
5HMI	26985323	HDM2 in complex with a 3,3-Disubstituted Piperidine	2016-01-16	2016-04-06	Bogen, S.L.,Pan, W.,Gibeau, C.R.,Lahue, B.R.,Ma, Y.,Nair, L.G.,Seigel, E.,Shipps, G.W.,Tian, Y.,Wang, Y.,Lin, Y.,Liu, M.,Liu, S.,Mirza, A.,Wang, X.,Lipari, P.,Seidel-Dugan, C.,Hicklin, D.J.,Bishop, W.R.,Rindgen, D.,Nomeir, A.,Prosise, W.,Reichert, P.,Scapin, G.,Strickland, C.,Doll, R.J.	Discovery of Novel 3,3-Disubstituted Piperidines as Orally Bioavailable, Potent, and Efficacious HDM2-p53 Inhibitors.	Acs Med.Chem.Lett.	2016	7	324	329
5FBM	27050257	Crystal Structure of Histone Like Protein (HLP) from Streptococcus mutans Refined to 1.9 A Resolution	2015-12-14	2016-04-06	O'Neil, P.,Lovell, S.,Mehzabeen, N.,Battaile, K.,Biswas, I.	Crystal structure of histone-like protein from Streptococcus mutans refined to 1.9 angstrom resolution.	Acta Crystallogr F Struct Biol	2016	72	257	262
5EXN	27073051	FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate	2015-11-23	2016-04-13	Corte, J.R.,Fang, T.,Pinto, D.J.P.,Orwat, M.J.,Han, W.,Rendina, A.R.,Luettgen, J.M.,Rossi, K.A.,Wei, A.,Ramamurthy, V.,Myers Jr., J.E.,Sheriff, S.,Narayanan, R.,Harper, T.,Zheng, J.J.,Li, Y.-X.,Seiffert, D.A.,Wexler, R.R.,Quan, M.L.	Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group	Bioorg.Med.Chem.	2016	24	2257	2272
5IBS	27030275	Structure of E76Q, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2	2016-02-22	2016-04-13	LaRochelle, J.R.,Fodor, M.,Xu, X.,Durzynska, I.,Fan, L.,Stams, T.,Chan, H.M.,LaMarche, M.J.,Chopra, R.,Wang, P.,Fortin, P.D.,Acker, M.G.,Blacklow, S.C.	Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2.	Biochemistry	2016	55	2269	2277
5IBM	27030275	Structure of S502P, a Cancer-Associated Mutation of the Oncogenic Phosphatase SHP2	2016-02-22	2016-04-13	LaRochelle, J.R.,Fodor, M.,Xu, X.,Durzynska, I.,Fan, L.,Stams, T.,Chan, H.M.,LaMarche, M.J.,Chopra, R.,Wang, P.,Fortin, P.D.,Acker, M.G.,Blacklow, S.C.	Structural and Functional Consequences of Three Cancer-Associated Mutations of the Oncogenic Phosphatase SHP2.	Biochemistry	2016	55	2269	2277
5IBO		1.95A resolution structure of NanoLuc luciferase	2016-02-22	2016-04-13	Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Wood, M.G.,Encell, L.P.,Wood, K.V.	To be determined	To be published	0	0	0	0
5IQW	27074415	1.95A resolution structure of Apo HasAp (R33A) from Pseudomonas aeruginosa	2016-03-11	2016-04-20	Kumar, R.,Qi, Y.,Matsumura, H.,Lovell, S.,Yao, H.,Battaile, K.P.,Im, W.,Moenne-Loccoz, P.,Rivera, M.	Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.	Biochemistry	2016	55	2622	2631
5IQX	27074415	1.05A resolution structure of Holo HasAp (R33A) from Pseudomonas aeruginosa	2016-03-11	2016-04-20	Kumar, R.,Qi, Y.,Matsumura, H.,Lovell, S.,Yao, H.,Battaile, K.P.,Im, W.,Moenne-Loccoz, P.,Rivera, M.	Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein.	Biochemistry	2016	55	2622	2631
4MLO	27599865	1.65A resolution structure of ToxT from Vibrio cholerae (P21 Form)	2013-09-06	2016-04-20	Li, J.,Wehmeyer, G.,Lovell, S.,Battaile, K.P.,Egan, S.M.	1.65 angstrom resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae.	Acta Crystallogr F Struct Biol	2016	72	726	731
4ZEG		Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor	2015-04-20	2016-04-27	Qiu, W.,Plotnikova, O.,Feher, M.,Awrey, D.E.,Battaile, K.,Chirgadze, N.Y.	Crystal structure of TTK kinase domain in complex with a  pyrazolopyrimidine inhibitor.	To Be Published	0	0	0	0
5E0G	27235842	1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (17-mer) inhibitor	2015-09-28	2016-05-04	Weerawarna, P.M.,Kim, Y.,Galasiti Kankanamalage, A.C.,Damalanka, V.C.,Lushington, G.H.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.	Eur.J.Med.Chem.	2016	119	300	318
5E0J	27235842	1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor	2015-09-28	2016-05-04	Weerawarna, P.M.,Kim, Y.,Galasiti Kankanamalage, A.C.,Damalanka, V.C.,Lushington, G.H.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.	Eur.J.Med.Chem.	2016	119	300	318
5E0H	27235842	1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (18-mer) inhibitor	2015-09-28	2016-05-04	Weerawarna, P.M.,Kim, Y.,Galasiti Kankanamalage, A.C.,Damalanka, V.C.,Lushington, G.H.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.	Eur.J.Med.Chem.	2016	119	300	318
5IJ7	27122193	Structure of Hs/AcPRC2 in complex with a pyridone inhibitor	2016-03-01	2016-05-04	Brooun, A.,Gajiwala, K.S.,Deng, Y.L.,Liu, W.,Bolanos, B.,Bingham, P.,He, Y.A.,Diehl, W.,Grable, N.,Kung, P.P.,Sutton, S.,Maegley, K.A.,Yu, X.,Stewart, A.E.	Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.	Nat Commun	2016	7	11384	11384
5IJ8	27122193	Structure of the primary oncogenic mutant Y641N Hs/AcPRC2 in complex with a pyridone inhibitor	2016-03-01	2016-05-04	Brooun, A.,Gajiwala, K.S.,Deng, Y.L.,Liu, W.,Bolanos, B.,Bingham, P.,He, Y.A.,Diehl, W.,Grable, N.,Kung, P.P.,Sutton, S.,Maegley, K.A.,Yu, X.,Stewart, A.E.	Polycomb repressive complex 2 structure with inhibitor reveals a mechanism of activation and drug resistance.	Nat Commun	2016	7	11384	11384
5E90	27139629	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F, S280T,Y282F,S287N,A350C,L352F) IN COMPLEX WITH 3-AMINO-6- [4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E8X	27139629	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F,S280T, Y282F,S287N,A350C,L352F) IN COMPLEX WITH STAUROSPORINE	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E8W	27139629	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH STAUROSPORINE	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E8V	27139629	TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A)	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E92	27139629	TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH AMPPNP	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E91	27139629	TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH 3-AMINO-6-[4-(2- HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL] PYRAZINE-2-CARBOXAMIDE	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E8Y	27139629	TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH STAUROSPORINE	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5ISM	27106708	Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor	2016-03-15	2016-05-11	Cox, J.M.,Chu, H.D.,Kuethe, J.T.,Gao, Y.D.,Scapin, G.,Eiermann, G.,He, H.,Li, X.,Lyons, K.A.,Metzger, J.,Petrov, A.,Wu, J.K.,Xu, S.,Sinha-Roy, R.,Weber, A.E.,Biftu, T.	The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	2622	2626
5E8Z	27139629	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 3-AMINO-6-[4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E8T	27139629	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D)	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5E8S	27139629	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (WT)	2015-10-14	2016-05-11	Tebben, A.J.,Ruzanov, M.,Gao, M.,Xie, D.,Kiefer, S.E.,Yan, C.,Newitt, J.A.,Zhang, L.,Kim, K.,Lu, H.,Kopcho, L.M.,Sheriff, S.	Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.	Acta Crystallogr D Struct Biol	2016	72	658	674
5IVT	27437081	Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium	2016-03-21	2016-05-18	Bungard, C.J.,Williams, P.D.,Ballard, J.E.,Bennett, D.J.,Beaulieu, C.,Bahnck-Teets, C.,Carroll, S.S.,Chang, R.K.,Dubost, D.C.,Fay, J.F.,Diamond, T.L.,Greshock, T.J.,Hao, L.,Holloway, M.K.,Felock, P.J.,Gesell, J.J.,Su, H.P.,Manikowski, J.J.,McKay, D.J.,Miller, M.,Min, X.,Molinaro, C.,Moradei, O.M.,Nantermet, P.G.,Nadeau, C.,Sanchez, R.I.,Satyanarayana, T.,Shipe, W.D.,Singh, S.K.,Truong, V.L.,Vijayasaradhi, S.,Wiscount, C.M.,Vacca, J.P.,Crane, S.N.,McCauley, J.A.	Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.	Acs Med.Chem.Lett.	2016	7	702	707
5IKR	27226593	The Structure of Mefenamic Acid Bound to Human Cyclooxygenase-2	2016-03-03	2016-05-25	Orlando, B.J.,Malkowski, M.G.	Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone.	J.Biol.Chem.	2016	291	15069	15081
5IKT	27226593	The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-2	2016-03-03	2016-05-25	Orlando, B.J.,Malkowski, M.G.	Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone.	J.Biol.Chem.	2016	291	15069	15081
5IKV	27226593	The Structure of Flufenamic Acid Bound to Human Cyclooxygenase-2	2016-03-03	2016-05-25	Orlando, B.J.,Malkowski, M.G.	Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone.	J.Biol.Chem.	2016	291	15069	15081
5IWS	27161976	Crystal structure of the transporter MalT, the EIIC domain from the maltose-specific phosphotransferase system	2016-03-22	2016-05-25	McCoy, J.G.,Ren, Z.,Stanevich, V.,Lee, J.,Mitra, S.,Levin, E.J.,Poget, S.,Quick, M.,Im, W.,Zhou, M.	The Structure of a Sugar Transporter of the Glucose EIIC Superfamily Provides Insight into the Elevator Mechanism of Membrane Transport.	Structure	2016	24	956	964
5CZV	27157619	Crystal structure of Notch3 NRR in complex with 20350 Fab	2015-08-01	2016-06-01	Bernasconi-Elias, P.,Hu, T.,Jenkins, D.,Firestone, B.,Gans, S.,Kurth, E.,Capodieci, P.,Deplazes-Lauber, J.,Petropoulos, K.,Thiel, P.,Ponsel, D.,Hee Choi, S.,LeMotte, P.,London, A.,Goetcshkes, M.,Nolin, E.,Jones, M.D.,Slocum, K.,Kluk, M.J.,Weinstock, D.M.,Christodoulou, A.,Weinberg, O.,Jaehrling, J.,Ettenberg, S.A.,Buckler, A.,Blacklow, S.C.,Aster, J.C.,Fryer, C.J.	Characterization of activating mutations of NOTCH3 in T-cell acute lymphoblastic leukemia and anti-leukemic activity of NOTCH3 inhibitory antibodies.	Oncogene	2016	35	6077	6086
5CZX	27157619	Crystal structure of Notch3 NRR in complex with 20358 Fab	2015-08-01	2016-06-01	Bernasconi-Elias, P.,Hu, T.,Jenkins, D.,Firestone, B.,Gans, S.,Kurth, E.,Capodieci, P.,Deplazes-Lauber, J.,Petropoulos, K.,Thiel, P.,Ponsel, D.,Hee Choi, S.,LeMotte, P.,London, A.,Goetcshkes, M.,Nolin, E.,Jones, M.D.,Slocum, K.,Kluk, M.J.,Weinstock, D.M.,Christodoulou, A.,Weinberg, O.,Jaehrling, J.,Ettenberg, S.A.,Buckler, A.,Blacklow, S.C.,Aster, J.C.,Fryer, C.J.	Characterization of activating mutations of NOTCH3 in T-cell acute lymphoblastic leukemia and anti-leukemic activity of NOTCH3 inhibitory antibodies.	Oncogene	2016	35	6077	6086
5IHA	27187609	MELK in complex with NVS-MELK8F	2016-02-29	2016-06-01	Toure, B.B.,Giraldes, J.,Smith, T.,Sprague, E.R.,Wang, Y.,Mathieu, S.,Chen, Z.,Mishina, Y.,Feng, Y.,Yan-Neale, Y.,Shakya, S.,Chen, D.,Meyer, M.,Puleo, D.,Brazell, J.T.,Straub, C.,Sage, D.,Wright, K.,Yuan, Y.,Chen, X.,Duca, J.,Kim, S.,Tian, L.,Martin, E.,Hurov, K.,Shao, W.	Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.	J.Med.Chem.	2016	59	4711	4723
5IHC	27187609	MELK in complex with NVS-MELK12B	2016-02-29	2016-06-01	Toure, B.B.,Giraldes, J.,Smith, T.,Sprague, E.R.,Wang, Y.,Mathieu, S.,Chen, Z.,Mishina, Y.,Feng, Y.,Yan-Neale, Y.,Shakya, S.,Chen, D.,Meyer, M.,Puleo, D.,Brazell, J.T.,Straub, C.,Sage, D.,Wright, K.,Yuan, Y.,Chen, X.,Duca, J.,Kim, S.,Tian, L.,Martin, E.,Hurov, K.,Shao, W.	Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.	J.Med.Chem.	2016	59	4711	4723
5HHV	27184415	Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide	2016-01-11	2016-06-01	Liu, S.,Desharnais, J.,Sahasrabudhe, P.V.,Jin, P.,Li, W.,Oates, B.D.,Shanker, S.,Banker, M.E.,Chrunyk, B.A.,Song, X.,Feng, X.,Griffor, M.,Jimenez, J.,Chen, G.,Tumelty, D.,Bhat, A.,Bradshaw, C.W.,Woodnutt, G.,Lappe, R.W.,Thorarensen, A.,Qiu, X.,Withka, J.M.,Wood, L.D.	Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide.	Sci Rep	2016	6	26071	26071
5HHX	27184415	Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide	2016-01-11	2016-06-01	Liu, S.,Desharnais, J.,Sahasrabudhe, P.V.,Jin, P.,Li, W.,Oates, B.D.,Shanker, S.,Banker, M.E.,Chrunyk, B.A.,Song, X.,Feng, X.,Griffor, M.,Jimenez, J.,Chen, G.,Tumelty, D.,Bhat, A.,Bradshaw, C.W.,Woodnutt, G.,Lappe, R.W.,Thorarensen, A.,Qiu, X.,Withka, J.M.,Wood, L.D.	Inhibiting complex IL-17A and IL-17RA interactions with a linear peptide.	Sci Rep	2016	6	26071	26071
5IH8	27187609	MELK in complex with NVS-MELK1	2016-02-29	2016-06-01	Toure, B.B.,Giraldes, J.,Smith, T.,Sprague, E.R.,Wang, Y.,Mathieu, S.,Chen, Z.,Mishina, Y.,Feng, Y.,Yan-Neale, Y.,Shakya, S.,Chen, D.,Meyer, M.,Puleo, D.,Brazell, J.T.,Straub, C.,Sage, D.,Wright, K.,Yuan, Y.,Chen, X.,Duca, J.,Kim, S.,Tian, L.,Martin, E.,Hurov, K.,Shao, W.	Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.	J.Med.Chem.	2016	59	4711	4723
5AAB	26698910	Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib	2015-07-23	2016-06-08	Shaw, A.T.,Friboulet, L.,Leshchiner, I.,Gainor, J.F.,Bergqvist, S.,Brooun, A.,Burke, B.J.,Deng, Y.,Liu, W.,Dardaei, L.,Frias, R.L.,Schultz, K.R.,Logan, J.,James, L.P.,Smeal, T.,Timofeevski, S.,Katayama, R.,Iafrate, A.J.,Le, L.,Mctigue, M.,Getz, G.,Johnson, T.W.,Engelman, J.A.	Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.	N.Engl.J.Med.	2016	374	54	0
5AA8	26698910	Structure of C1156Y,L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).	2015-07-23	2016-06-08	Shaw, A.T.,Friboulet, L.,Leshchiner, I.,Gainor, J.F.,Bergqvist, S.,Brooun, A.,Burke, B.J.,Deng, Y.,Liu, W.,Dardaei, L.,Frias, R.L.,Schultz, K.R.,Logan, J.,James, L.P.,Smeal, T.,Timofeevski, S.,Katayama, R.,Iafrate, A.J.,Le, L.,Mctigue, M.,Getz, G.,Johnson, T.W.,Engelman, J.A.	Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.	N.Engl.J.Med.	2016	374	54	0
5I15	27210805	CRYSTAL STRUCTURE OF HUMAN GERMLINE ANTIBODY IGHV1-69/IGKV1-39	2016-02-05	2016-06-08	Teplyakov, A.,Obmolova, G.,Malia, T.J.,Luo, J.,Muzammil, S.,Sweet, R.,Almagro, J.C.,Gilliland, G.L.	Structural diversity in a human antibody germline library.	Mabs	2016	8	1045	1063
5I16	27210805	CRYSTAL STRUCTURE OF HUMAN GERMLINE ANTIBODY IGHV1-69/IGKV3-11	2016-02-05	2016-06-08	Teplyakov, A.,Obmolova, G.,Malia, T.J.,Luo, J.,Muzammil, S.,Sweet, R.,Almagro, J.C.,Gilliland, G.L.	Structural diversity in a human antibody germline library.	Mabs	2016	8	1045	1063
5I17	27210805	CRYSTAL STRUCTURE OF HUMAN GERMLINE ANTIBODY IGHV1-69/IGKV3-20	2016-02-05	2016-06-08	Teplyakov, A.,Obmolova, G.,Malia, T.J.,Luo, J.,Muzammil, S.,Sweet, R.,Almagro, J.C.,Gilliland, G.L.	Structural diversity in a human antibody germline library.	Mabs	2016	8	1045	1063
5AAA	26698910	Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with Crizotinib	2015-07-23	2016-06-08	Shaw, A.T.,Friboulet, L.,Leshchiner, I.,Gainor, J.F.,Bergqvist, S.,Brooun, A.,Burke, B.J.,Deng, Y.,Liu, W.,Dardaei, L.,Frias, R.L.,Schultz, K.R.,Logan, J.,James, L.P.,Smeal, T.,Timofeevski, S.,Katayama, R.,Iafrate, A.J.,Le, L.,Mctigue, M.,Getz, G.,Johnson, T.W.,Engelman, J.A.	Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.	N.Engl.J.Med.	2016	374	54	0
5AA9	26698910	Structure of L1198F Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).	2015-07-23	2016-06-08	Shaw, A.T.,Friboulet, L.,Leshchiner, I.,Gainor, J.F.,Bergqvist, S.,Brooun, A.,Burke, B.J.,Deng, Y.,Liu, W.,Dardaei, L.,Frias, R.L.,Schultz, K.R.,Logan, J.,James, L.P.,Smeal, T.,Timofeevski, S.,Katayama, R.,Iafrate, A.J.,Le, L.,Mctigue, M.,Getz, G.,Johnson, T.W.,Engelman, J.A.	Resensitization to Crizotinib by the Lorlatinib Alk Resistance Mutation L1198F.	N.Engl.J.Med.	2016	374	54	0
5C37		Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor	2015-06-17	2016-06-22	Lu, T.,Schubert, C.,Cummings, M.D.,Bignan, G.,Connolly, P.,Smans, K.,Ludovici, D.,Parker, M.,Meyer, C.,Rocaboy, C.,Alexander, R.,Grasberger, B.,De Breucker, S.,Esser, N.,Fraiponts, E.,Gilissen, R.,Janssens, B.,Peeters, D.,Van Nuffel, L.,Vermeulen, P.,Bischoff, J.,Meerpoel, L.	Design and Synthesis of a Series of Bioavailable Fatty Acid Synthase (FASN) KR Domain Inhibitors for Cancer Therapy	to be published	0	0	0	0
5I46	27015008	Factor VIIA in complex with the inhibitor (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione	2016-02-11	2016-06-22	Glunz, P.W.,Mueller, L.,Cheney, D.L.,Ladziata, V.,Zou, Y.,Wurtz, N.R.,Wei, A.,Wong, P.C.,Wexler, R.R.,Priestley, E.S.	Atropisomer Control in Macrocyclic Factor VIIa Inhibitors.	J.Med.Chem.	2016	59	4007	4018
5I2E	27563403	Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound Sulfamate Inhibitor 3a:3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine	2016-02-08	2016-06-22	Shah, R.,Strom, A.,Zhou, A.,Maize, K.M.,Finzel, B.C.,Wagner, C.R.	Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1.	Acs Med.Chem.Lett.	2016	7	780	784
5I2F	27563403	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS	2016-02-08	2016-06-22	Shah, R.,Strom, A.,Zhou, A.,Maize, K.M.,Finzel, B.C.,Wagner, C.R.	Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1.	Acs Med.Chem.Lett.	2016	7	780	784
5BZL		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZM		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZE		Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZQ		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZR		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZO		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5EHR	27362227	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099	2015-10-28	2016-06-29	Chen, Y.P.,LaMarche, M.J.,Chan, H.M.,Fekkes, P.,Garcia-Fortanet, J.,Acker, M.G.,Antonakos, B.,Chen, C.H.,Chen, Z.,Cooke, V.G.,Dobson, J.R.,Deng, Z.,Fei, F.,Firestone, B.,Fodor, M.,Fridrich, C.,Gao, H.,Grunenfelder, D.,Hao, H.X.,Jacob, J.,Ho, S.,Hsiao, K.,Kang, Z.B.,Karki, R.,Kato, M.,Larrow, J.,La Bonte, L.R.,Lenoir, F.,Liu, G.,Liu, S.,Majumdar, D.,Meyer, M.J.,Palermo, M.,Perez, L.,Pu, M.,Price, E.,Quinn, C.,Shakya, S.,Shultz, M.D.,Slisz, J.,Venkatesan, K.,Wang, P.,Warmuth, M.,Williams, S.,Yang, G.,Yuan, J.,Zhang, J.H.,Zhu, P.,Ramsey, T.,Keen, N.J.,Sellers, W.R.,Stams, T.,Fortin, P.D.	Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases.	Nature	2016	535	148	152
5BZF		Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZI		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZJ		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZK		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZS		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZT		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZP		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5BZN		Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	2015-06-11	2016-06-29	Liu, L.K.,Finzel, B.C.	Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule	To Be Published	0	0	0	0
5J88	27382179	Structure of the E coli 70S ribosome with the U1060A mutation in 16S rRNA	2016-04-07	2016-07-06	Cocozaki, A.I.,Altman, R.B.,Huang, J.,Buurman, E.T.,Kazmirski, S.L.,Doig, P.,Prince, D.B.,Blanchard, S.C.,Cate, J.H.,Ferguson, A.D.	Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.	Proc.Natl.Acad.Sci.USA	2016	113	8188	8193
5EHP	27347692	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836	2015-10-28	2016-07-06	Garcia Fortanet, J.,Chen, C.H.,Chen, Y.N.,Chen, Z.,Deng, Z.,Firestone, B.,Fekkes, P.,Fodor, M.,Fortin, P.D.,Fridrich, C.,Grunenfelder, D.,Ho, S.,Kang, Z.B.,Karki, R.,Kato, M.,Keen, N.,LaBonte, L.R.,Larrow, J.,Lenoir, F.,Liu, G.,Liu, S.,Lombardo, F.,Majumdar, D.,Meyer, M.J.,Palermo, M.,Perez, L.,Pu, M.,Ramsey, T.,Sellers, W.R.,Shultz, M.D.,Stams, T.,Towler, C.,Wang, P.,Williams, S.L.,Zhang, J.H.,LaMarche, M.J.	Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.	J.Med.Chem.	2016	59	7773	7782
5ENK	26985314	Compound 18	2015-11-09	2016-07-06	Wu, Y.J.,Guernon, J.,Yang, F.,Snyder, L.,Shi, J.,Mcclure, A.,Rajamani, R.,Park, H.,Ng, A.,Lewis, H.,Chang, C.,Camac, D.,Toyn, J.H.,Ahlijanian, M.K.,Albright, C.F.,Macor, J.E.,Thompson, L.A.	Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.	Acs Med.Chem.Lett.	2016	7	271	276
5J8A	27382179	Structure of the E coli 70S ribosome with the U1052G mutation in 16S rRNA bound to tigecycline	2016-04-07	2016-07-06	Cocozaki, A.I.,Altman, R.B.,Huang, J.,Buurman, E.T.,Kazmirski, S.L.,Doig, P.,Prince, D.B.,Blanchard, S.C.,Cate, J.H.,Ferguson, A.D.	Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.	Proc.Natl.Acad.Sci.USA	2016	113	8188	8193
5J91	27382179	Structure of the Wild-type 70S E coli ribosome bound to Tigecycline	2016-04-08	2016-07-06	Cocozaki, A.I.,Altman, R.B.,Huang, J.,Buurman, E.T.,Kazmirski, S.L.,Doig, P.,Prince, D.B.,Blanchard, S.C.,Cate, J.H.,Ferguson, A.D.	Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.	Proc.Natl.Acad.Sci.USA	2016	113	8188	8193
5JC9	27382179	Structure of the Escherichia coli ribosome with the U1052G mutation in the 16S rRNA	2016-04-14	2016-07-06	Cocozaki, A.I.,Altman, R.B.,Huang, J.,Buurman, E.T.,Kazmirski, S.L.,Doig, P.,Prince, D.B.,Blanchard, S.C.,Cate, J.H.,Ferguson, A.D.	Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.	Proc.Natl.Acad.Sci.USA	2016	113	8188	8193
5KE0	27329786	Discovery of 1-1H-Pyrazolo 4,3-c pyridine-6-yl urea Inhibitors of Extracellular Signal Regulated Kinase ERK for the Treatment of Cancers	2016-06-09	2016-07-06	Lim, J.,Kelley, E.H.,Methot, J.L.,Zhou, H.,Petrocchi, A.,Chen, H.,Hill, S.E.,Hinton, M.C.,Hruza, A.,Jung, J.O.,Maclean, J.K.,Mansueto, M.,Naumov, G.N.,Philippar, U.,Raut, S.,Spacciapoli, P.,Sun, D.,Siliphaivanh, P.	Discovery of 1-(1H-Pyrazolo[4,3-c]pyridin-6-yl)urea Inhibitors of Extracellular Signal-Regulated Kinase (ERK) for the Treatment of Cancers.	J.Med.Chem.	2016	59	6501	6511
5KH5	27379833	Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide	2016-06-14	2016-07-20	Concha, N.,Huang, J.,Bai, X.,Benowitz, A.,Brady, P.,Grady, L.C.,Kryn, L.H.,Holmes, D.,Ingraham, K.,Jin, Q.,Pothier Kaushansky, L.,McCloskey, L.,Messer, J.A.,O'Keefe, H.,Patel, A.,Satz, A.L.,Sinnamon, R.H.,Schneck, J.,Skinner, S.R.,Summerfield, J.,Taylor, A.,Taylor, J.D.,Evindar, G.,Stavenger, R.A.	Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.	J.Med.Chem.	2016	59	7299	7304
5KH4	27379833	Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) with FARNESYL DIPHOSPHATE	2016-06-14	2016-07-20	Concha, N.,Huang, J.,Bai, X.,Benowitz, A.,Brady, P.,Grady, L.C.,Kryn, L.H.,Holmes, D.,Ingraham, K.,Jin, Q.,Pothier Kaushansky, L.,McCloskey, L.,Messer, J.A.,O'Keefe, H.,Patel, A.,Satz, A.L.,Sinnamon, R.H.,Schneck, J.,Skinner, S.R.,Summerfield, J.,Taylor, A.,Taylor, J.D.,Evindar, G.,Stavenger, R.A.	Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.	J.Med.Chem.	2016	59	7299	7304
5KRE	27391855	Covalent inhibitor of LYPLAL1	2016-07-07	2016-07-20	Ahn, K.,Boehm, M.,Brown, M.F.,Calloway, J.,Che, Y.,Chen, J.,Fennell, K.F.,Geoghegan, K.F.,Gilbert, A.M.,Gutierrez, J.A.,Kalgutkar, A.S.,Lanba, A.,Limberakis, C.,Magee, T.V.,O'Doherty, I.,Oliver, R.,Pabst, B.,Pandit, J.,Parris, K.,Pfefferkorn, J.A.,Rolph, T.P.,Patel, R.,Schuff, B.,Shanmugasundaram, V.,Starr, J.T.,Varghese, A.H.,Vera, N.B.,Vernochet, C.,Yan, J.	Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism.	Acs Chem.Biol.	2016	11	2529	2540
5IXE	27389009	1.75A RESOLUTION STRUCTURE OF 5-Fluoroindole BOUND BETA-GLYCOSIDASE (W33G) FROM SULFOLOBUS SOLFATARICUS	2016-03-23	2016-07-20	Budiardjo, S.J.,Licknack, T.J.,Cory, M.B.,Kapros, D.,Roy, A.,Lovell, S.,Douglas, J.,Karanicolas, J.	Full and Partial Agonism of a Designed Enzyme Switch.	ACS Synth Biol	2016	5	1475	1484
5KH2	27379833	Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS)	2016-06-14	2016-07-20	Concha, N.,Huang, J.,Bai, X.,Benowitz, A.,Brady, P.,Grady, L.C.,Kryn, L.H.,Holmes, D.,Ingraham, K.,Jin, Q.,Pothier Kaushansky, L.,McCloskey, L.,Messer, J.A.,O'Keefe, H.,Patel, A.,Satz, A.L.,Sinnamon, R.H.,Schneck, J.,Skinner, S.R.,Summerfield, J.,Taylor, A.,Taylor, J.D.,Evindar, G.,Stavenger, R.A.	Discovery and Characterization of a Class of Pyrazole Inhibitors of Bacterial Undecaprenyl Pyrophosphate Synthase.	J.Med.Chem.	2016	59	7299	7304
5J5B	27382179	Structure of the WT E coli ribosome bound to tetracycline	2016-04-01	2016-07-27	Cocozaki, A.I.,Altman, R.B.,Huang, J.,Buurman, E.T.,Kazmirski, S.L.,Doig, P.,Prince, D.B.,Blanchard, S.C.,Cate, J.H.,Ferguson, A.D.	Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.	Proc.Natl.Acad.Sci.USA	2016	113	8188	8193
5J7L	27382179	Structure of the 70S E coli ribosome with the U1052G mutation in the 16S rRNA bound to tetracycline	2016-04-06	2016-07-27	Cocozaki, A.I.,Altman, R.B.,Huang, J.,Buurman, E.T.,Kazmirski, S.L.,Doig, P.,Prince, D.B.,Blanchard, S.C.,Cate, J.H.,Ferguson, A.D.	Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.	Proc.Natl.Acad.Sci.USA	2016	113	8188	8193
5DAD	27474998	Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014	2015-08-19	2016-08-10	Huerta, C.,Jiang, X.,Trevino, I.,Bender, C.F.,Ferguson, D.A.,Probst, B.,Swinger, K.K.,Stoll, V.S.,Thomas, P.J.,Dulubova, I.,Visnick, M.,Wigley, W.C.	Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.	Biochim.Biophys.Acta	2016	1860	2537	2552
5DAF	27474998	Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063	2015-08-19	2016-08-10	Huerta, C.,Jiang, X.,Trevino, I.,Bender, C.F.,Ferguson, D.A.,Probst, B.,Swinger, K.K.,Stoll, V.S.,Thomas, P.J.,Dulubova, I.,Visnick, M.,Wigley, W.C.	Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding.	Biochim.Biophys.Acta	2016	1860	2537	2552
5KX7	27476420	Irak4-inhibitor co-structure	2016-07-20	2016-08-17	Hanisak, J.,Seganish, W.M.,McElroy, W.T.,Tang, H.,Zhang, R.,Tsui, H.C.,Fischmann, T.,Tulshian, D.,Tata, J.,Sondey, C.,Devito, K.,Fossetta, J.,Garlisi, C.G.,Lundell, D.,Niu, X.	Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	4250	4255
5KX8	27476420	Irak4-inhibitor co-structure	2016-07-20	2016-08-17	Hanisak, J.,Seganish, W.M.,McElroy, W.T.,Tang, H.,Zhang, R.,Tsui, H.C.,Fischmann, T.,Tulshian, D.,Tata, J.,Sondey, C.,Devito, K.,Fossetta, J.,Garlisi, C.G.,Lundell, D.,Niu, X.	Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	4250	4255
5L2I	27496135	The X-ray co-crystal structure of human CDK6 and Palbociclib.	2016-08-01	2016-08-24	Chen, P.,Lee, N.V.,Hu, W.,Xu, M.,Ferre, R.A.,Lam, H.,Bergqvist, S.,Solowiej, J.,Diehl, W.,He, Y.A.,Yu, X.,Nagata, A.,VanArsdale, T.,Murray, B.W.	Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.	Mol.Cancer Ther.	2016	15	2273	2281
5L2T	27496135	The X-ray co-crystal structure of human CDK6 and Ribociclib.	2016-08-02	2016-08-24	Chen, P.,Lee, N.V.,Hu, W.,Xu, M.,Ferre, R.A.,Lam, H.,Bergqvist, S.,Solowiej, J.,Diehl, W.,He, Y.A.,Yu, X.,Nagata, A.,VanArsdale, T.,Murray, B.W.	Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.	Mol.Cancer Ther.	2016	15	2273	2281
5L2W	27496135	The X-ray co-crystal structure of human CDK2/CyclinE and Dinaciclib.	2016-08-02	2016-08-24	Chen, P.,Lee, N.V.,Hu, W.,Xu, M.,Ferre, R.A.,Lam, H.,Bergqvist, S.,Solowiej, J.,Diehl, W.,He, Y.A.,Yu, X.,Nagata, A.,VanArsdale, T.,Murray, B.W.	Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.	Mol.Cancer Ther.	2016	15	2273	2281
5L2S	27496135	The X-ray co-crystal structure of human CDK6 and Abemaciclib.	2016-08-02	2016-08-24	Chen, P.,Lee, N.V.,Hu, W.,Xu, M.,Ferre, R.A.,Lam, H.,Bergqvist, S.,Solowiej, J.,Diehl, W.,He, Y.A.,Yu, X.,Nagata, A.,VanArsdale, T.,Murray, B.W.	Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.	Mol.Cancer Ther.	2016	15	2273	2281
5JRS	27531604	CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE	2016-05-06	2016-08-31	De Lucca, G.V.,Shi, Q.,Liu, Q.,Batt, D.G.,Beaudoin Bertrand, M.,Rampulla, R.,Mathur, A.,Discenza, L.,D'Arienzo, C.,Dai, J.,Obermeier, M.,Vickery, R.,Zhang, Y.,Yang, Z.,Marathe, P.,Tebben, A.J.,Muckelbauer, J.K.,Chang, C.J.,Zhang, H.,Gillooly, K.,Taylor, T.,Pattoli, M.A.,Skala, S.,Kukral, D.W.,McIntyre, K.W.,Salter-Cid, L.,Fura, A.,Burke, J.R.,Barrish, J.C.,Carter, P.H.,Tino, J.A.	Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177).	J.Med.Chem.	2016	59	7915	7935
5HI3	27527709	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists	2016-01-11	2016-08-31	Liu, S.,Dakin, L.A.,Xing, L.,Withka, J.M.,Sahasrabudhe, P.V.,Li, W.,Banker, M.E.,Balbo, P.,Shanker, S.,Chrunyk, B.A.,Guo, Z.,Chen, J.M.,Young, J.A.,Bai, G.,Starr, J.T.,Wright, S.W.,Bussenius, J.,Tan, S.,Gopalsamy, A.,Lefker, B.A.,Vincent, F.,Jones, L.H.,Xu, H.,Hoth, L.R.,Geoghegan, K.F.,Qiu, X.,Bunnage, M.E.,Thorarensen, A.	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.	Sci Rep	2016	6	30859	30859
5HI4	27527709	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists	2016-01-11	2016-08-31	Liu, S.,Dakin, L.A.,Xing, L.,Withka, J.M.,Sahasrabudhe, P.V.,Li, W.,Banker, M.E.,Balbo, P.,Shanker, S.,Chrunyk, B.A.,Guo, Z.,Chen, J.M.,Young, J.A.,Bai, G.,Starr, J.T.,Wright, S.W.,Bussenius, J.,Tan, S.,Gopalsamy, A.,Lefker, B.A.,Vincent, F.,Jones, L.H.,Xu, H.,Hoth, L.R.,Geoghegan, K.F.,Qiu, X.,Bunnage, M.E.,Thorarensen, A.	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.	Sci Rep	2016	6	30859	30859
5HI5	27527709	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists	2016-01-11	2016-08-31	Liu, S.,Dakin, L.A.,Xing, L.,Withka, J.M.,Sahasrabudhe, P.V.,Li, W.,Banker, M.E.,Balbo, P.,Shanker, S.,Chrunyk, B.A.,Guo, Z.,Chen, J.M.,Young, J.A.,Bai, G.,Starr, J.T.,Wright, S.W.,Bussenius, J.,Tan, S.,Gopalsamy, A.,Lefker, B.A.,Vincent, F.,Jones, L.H.,Xu, H.,Hoth, L.R.,Geoghegan, K.F.,Qiu, X.,Bunnage, M.E.,Thorarensen, A.	Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.	Sci Rep	2016	6	30859	30859
5KQF	27559936	(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1	2016-07-06	2016-09-07	Wu, Y.J.,Guernon, J.,Shi, J.,Marcin, L.,Higgins, M.,Rajamani, R.,Muckelbauer, J.,Lewis, H.,Chang, C.,Camac, D.,Toyn, J.H.,Ahlijanian, M.K.,Albright, C.F.,Macor, J.E.,Thompson, L.A.	Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.	J.Med.Chem.	2016	59	8593	8600
5DRB	27595330	Crystal structure of WNK1 in complex with WNK463	2015-09-15	2016-09-07	Yamada, K.,Park, H.M.,Rigel, D.F.,DiPetrillo, K.,Whalen, E.J.,Anisowicz, A.,Beil, M.,Berstler, J.,Brocklehurst, C.E.,Burdick, D.A.,Caplan, S.L.,Capparelli, M.P.,Chen, G.,Chen, W.,Dale, B.,Deng, L.,Fu, F.,Hamamatsu, N.,Harasaki, K.,Herr, T.,Hoffmann, P.,Hu, Q.Y.,Huang, W.J.,Idamakanti, N.,Imase, H.,Iwaki, Y.,Jain, M.,Jeyaseelan, J.,Kato, M.,Kaushik, V.K.,Kohls, D.,Kunjathoor, V.,LaSala, D.,Lee, J.,Liu, J.,Luo, Y.,Ma, F.,Mo, R.,Mowbray, S.,Mogi, M.,Ossola, F.,Pandey, P.,Patel, S.J.,Raghavan, S.,Salem, B.,Shanado, Y.H.,Trakshel, G.M.,Turner, G.,Wakai, H.,Wang, C.,Weldon, S.,Wielicki, J.B.,Xie, X.,Xu, L.,Yagi, Y.I.,Yasoshima, K.,Yin, J.,Yowe, D.,Zhang, J.H.,Zheng, G.,Monovich, L.	Small-molecule WNK inhibition regulates cardiovascular and renal function.	Nat.Chem.Biol.	2016	12	896	898
5C98	27917832	1.45A resolution structure of SRPN18 from Anopheles gambiae	2015-06-26	2016-09-14	Meekins, D.A.,Zhang, X.,Battaile, K.P.,Lovell, S.,Michel, K.	1.45 angstrom resolution structure of SRPN18 from the malaria vector Anopheles gambiae.	Acta Crystallogr F Struct Biol	2016	72	853	862
5KHM	27528113	The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner	2016-06-15	2016-09-21	Bradbury, R.H.,Callis, R.,Carr, G.R.,Chen, H.,Clark, E.,Feron, L.,Glossop, S.,Graham, M.A.,Hattersley, M.,Jones, C.,Lamont, S.G.,Ouvry, G.,Patel, A.,Patel, J.,Rabow, A.A.,Roberts, C.A.,Stokes, S.,Stratton, N.,Walker, G.E.,Ward, L.,Whalley, D.,Whittaker, D.,Wrigley, G.,Waring, M.J.	Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).	J.Med.Chem.	2016	59	7801	7817
5I57	27618671	Glutamate- and glycine-bound GluN1/GluN2A agonist binding domains	2016-02-14	2016-09-21	Yi, F.,Mou, T.C.,Dorsett, K.N.,Volkmann, R.A.,Menniti, F.S.,Sprang, S.R.,Hansen, K.B.	Structural Basis for Negative Allosteric Modulation of GluN2A-Containing NMDA Receptors.	Neuron	2016	91	1316	1329
5I58	27618671	GLUTAMATE- AND GLYCINE-BOUND GLUN1/GLUN2A AGONIST BINDING DOMAINS WITH MPX-004	2016-02-14	2016-09-21	Yi, F.,Mou, T.C.,Dorsett, K.N.,Volkmann, R.A.,Menniti, F.S.,Sprang, S.R.,Hansen, K.B.	Structural Basis for Negative Allosteric Modulation of GluN2A-Containing NMDA Receptors.	Neuron	2016	91	1316	1329
5F6Z	27688756	Sandercyanin Fluorescent Protein purified from Sander vitreus	2015-12-07	2016-09-28	Ghosh, S.,Yu, C.L.,Ferraro, D.J.,Sudha, S.,Pal, S.K.,Schaefer, W.F.,Gibson, D.T.,Ramaswamy, S.	Blue protein with red fluorescence	Proc.Natl.Acad.Sci.USA	2016	113	11513	11518
5L2Z	27612545	Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid	2016-08-02	2016-09-28	Ladziata, V.U.,Glunz, P.W.,Zou, Y.,Zhang, X.,Jiang, W.,Jacutin-Porte, S.,Cheney, D.L.,Wei, A.,Luettgen, J.M.,Harper, T.M.,Wong, P.C.,Seiffert, D.,Wexler, R.R.,Priestley, E.S.	Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	5051	5057
5AD3	27775716	Bivalent binding to BET bromodomains	2015-08-19	2016-09-28	Waring, M.J.,Chen, H.,Rabow, A.A.,Walker, G.,Bobby, R.,Boiko, S.,Bradbury, R.H.,Callis, R.,Clark, E.,Dale, I.,Daniels, D.L.,Dulak, A.,Flavell, L.,Holdgate, G.,Jowitt, T.A.,Kikhney, A.,Mcalister, M.,Ogg, D.,Patel, J.,Petteruti, P.,Robb, G.R.,Robers, M.B.,Saif, S.,Stratton, N.,Svergun, D.I.,Wang, W.,Whittaker, D.,Wilson, D.M.,Yao, Y.	Potent and Selective Bivalent Inhibitors of Bet Bromodomains	Nat.Chem.Biol.	2016	12	1097	0
5L2Y	27612545	Factor VIIa in complex with the inhibitor 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,20-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl] cyclobutane-1-carboxylic acid	2016-08-02	2016-09-28	Ladziata, V.U.,Glunz, P.W.,Zou, Y.,Zhang, X.,Jiang, W.,Jacutin-Porte, S.,Cheney, D.L.,Wei, A.,Luettgen, J.M.,Harper, T.M.,Wong, P.C.,Seiffert, D.,Wexler, R.R.,Priestley, E.S.	Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	5051	5057
5T4E	27670099	Human DPP4 in complex with ligand 19a	2016-08-29	2016-10-05	Pissarnitski, D.A.,Zhao, Z.,Cole, D.,Wu, W.L.,Domalski, M.,Clader, J.W.,Scapin, G.,Voigt, J.,Soriano, A.,Kelly, T.,Powles, M.A.,Yao, Z.,Burnett, D.A.	Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.	Bioorg.Med.Chem.	2016	24	5534	5545
4ZP5		MAP4K4 in complex with inhibitor	2015-05-07	2016-10-05	Liu, S.	Structure of MAP4K4 complex	To Be Published	0	0	0	0
5ENM	26985314	Compound 10	2015-11-09	2016-10-05	Wu, Y.J.,Guernon, J.,Yang, F.,Snyder, L.,Shi, J.,Mcclure, A.,Rajamani, R.,Park, H.,Ng, A.,Lewis, H.,Chang, C.,Camac, D.,Toyn, J.H.,Ahlijanian, M.K.,Albright, C.F.,Macor, J.E.,Thompson, L.A.	Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.	Acs Med.Chem.Lett.	2016	7	271	276
5T4B	27670099	Human DPP4 in complex with a ligand 34a	2016-08-29	2016-10-05	Pissarnitski, D.A.,Zhao, Z.,Cole, D.,Wu, W.L.,Domalski, M.,Clader, J.W.,Scapin, G.,Voigt, J.,Soriano, A.,Kelly, T.,Powles, M.A.,Yao, Z.,Burnett, D.A.	Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.	Bioorg.Med.Chem.	2016	24	5534	5545
5T4F	27670099	Human DPP4 in complex with ligand 34p	2016-08-29	2016-10-05	Pissarnitski, D.A.,Zhao, Z.,Cole, D.,Wu, W.L.,Domalski, M.,Clader, J.W.,Scapin, G.,Voigt, J.,Soriano, A.,Kelly, T.,Powles, M.A.,Yao, Z.,Burnett, D.A.	Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.	Bioorg.Med.Chem.	2016	24	5534	5545
5TFR	28291746	Crystal structure of Zika Virus NS5 protein	2016-09-26	2016-10-12	Upadhyay, A.K.,Cyr, M.,Longenecker, K.,Tripathi, R.,Sun, C.,Kempf, D.J.	Crystal structure of full-length Zika virus NS5 protein reveals a conformation similar to Japanese encephalitis virus NS5.	Acta Crystallogr F Struct Biol	2017	73	116	122
5HMQ		xylose isomerase-like TIM barrel/4-hydroxyphenylpyruvate dioxygenase fusion protein	2016-01-16	2016-10-19	Peek, J.,Christendat, D.	Structure of a putative xylose isomerase-like TIM barrel/4-hydroxyphenylpyruvate dioxygenase fusion protein from Pseudomonas putida at 2.4 Angstroms resolution.	To Be Published	0	0	0	0
5JVZ		Crystal structure of flurbiprofen bound to S121P murine COX-2 mutant	2016-05-11	2016-10-26	Malkowski, M.G.,Orlando, B.J.	Crystal structure of S121P COX-2	To Be Published	0	0	0	0
5T68	27789138	Crystal structure of Syk catalytic domain in complex with a furo[3,2-d]pyrimidine	2016-09-01	2016-10-26	Hoemann, M.,Wilson, N.,Argiriadi, M.,Banach, D.,Burchat, A.,Calderwood, D.,Clapham, B.,Cox, P.,Duignan, D.B.,Konopacki, D.,Somal, G.,Vasudevan, A.	Synthesis and optimization of furano[3,2-d]pyrimidines as selective spleen tyrosine kinase (Syk) inhibitors.	Bioorg. Med. Chem. Lett.	2016	26	5562	5567
5JVY		Crystal structure of S121P murine COX-2 mutant	2016-05-11	2016-10-26	Malkowski, M.G.,Orlando, B.J.	Crystal structure of S121P COX-2	To Be Published	0	0	0	0
5JW1		Crystal structure of Celecoxib bound to S121P murine COX-2 mutant	2016-05-11	2016-10-26	Malkowski, M.G.,Orlando, B.J.	Crystal Structure of S121P COX-2 mutant	To Be Published	0	0	0	0
5L2H	27737926	Crystal Structure of W26A mutant of anti-EGFR Centyrin P54AR4-83v2	2016-08-01	2016-11-02	Goldberg, S.D.,Cardoso, R.M.,Lin, T.,Spinka-Doms, T.,Klein, D.,Jacobs, S.A.,Dudkin, V.,Gilliland, G.,O'Neil, K.T.	Engineering a targeted delivery platform using Centyrins.	Protein Eng. Des. Sel.	2016	29	563	572
4L0U	23934758	Crystal structure of Plasmodium vivax Prx1a	2013-06-01	2016-11-09	Gretes, M.C.,Karplus, P.A.	Observed octameric assembly of a Plasmodium yoelii peroxiredoxin can be explained by the replacement of native ""ball-and-socket"" interacting residues by an affinity tag.	Protein Sci.	2013	22	1445	1452
5HU1	27933948	BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide	2016-01-27	2016-11-09	Scott, J.D.,Li, S.W.,Brunskill, A.P.,Chen, X.,Cox, K.,Cumming, J.N.,Forman, M.,Gilbert, E.J.,Hodgson, R.A.,Hyde, L.A.,Jiang, Q.,Iserloh, U.,Kazakevich, I.,Kuvelkar, R.,Mei, H.,Meredith, J.,Misiaszek, J.,Orth, P.,Rossiter, L.M.,Slater, M.,Stone, J.,Strickland, C.O.,Voigt, J.H.,Wang, G.,Wang, H.,Wu, Y.,Greenlee, W.J.,Parker, E.M.,Kennedy, M.E.,Stamford, A.W.	Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.	J. Med. Chem.	2016	59	10435	10450
5TOZ	27791347	JAK3 with covalent inhibitor PF-06651600	2016-10-19	2016-11-09	Telliez, J.B.,Dowty, M.E.,Wang, L.,Jussif, J.,Lin, T.,Li, L.,Moy, E.,Balbo, P.,Li, W.,Zhao, Y.,Crouse, K.,Dickinson, C.,Symanowicz, P.,Hegen, M.,Banker, M.E.,Vincent, F.,Unwalla, R.,Liang, S.,Gilbert, A.M.,Brown, M.F.,Hayward, M.,Montgomery, J.,Yang, X.,Bauman, J.,Trujillo, J.I.,Casimiro-Garcia, A.,Vajdos, F.F.,Leung, L.,Geoghegan, K.F.,Quazi, A.,Xuan, D.,Jones, L.,Hett, E.,Wright, K.,Clark, J.D.,Thorarensen, A.	Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.	ACS Chem. Biol.	2016	11	3442	3451
5KHW	27827355	Crystal structure of JAK1 in complex with ADP	2016-06-16	2016-11-09	Caspers, N.L.,Han, S.,Rajamohan, F.,Hoth, L.R.,Geoghegan, K.F.,Subashi, T.A.,Vazquez, M.L.,Kaila, N.,Cronin, C.N.,Johnson, E.,Kurumbail, R.G.	Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.	Acta Crystallogr F Struct Biol	2016	72	840	845
5KHX	27827355	Crystal structure of JAK1 in complex with PF-4950736	2016-06-16	2016-11-09	Caspers, N.L.,Han, S.,Rajamohan, F.,Hoth, L.R.,Geoghegan, K.F.,Subashi, T.A.,Vazquez, M.L.,Kaila, N.,Cronin, C.N.,Johnson, E.,Kurumbail, R.G.	Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.	Acta Crystallogr F Struct Biol	2016	72	840	845
5TOL	27816517	CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE	2016-10-18	2016-11-23	Wu, Y.J.,Guernon, J.,Rajamani, R.,Toyn, J.H.,Ahlijanian, M.K.,Albright, C.F.,Muckelbauer, J.,Chang, C.,Camac, D.,Macor, J.E.,Thompson, L.A.	Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.	Bioorg.Med.Chem.Lett.	2016	26	5729	5731
5T6D	27914364	2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form)	2016-09-01	2016-11-23	Galasiti Kankanamalage, A.C.,Kim, Y.,Rathnayake, A.D.,Damalanka, V.C.,Weerawarna, P.M.,Doyle, S.T.,Alsoudi, A.F.,Dissanayake, D.M.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.	Eur J Med Chem	2016	126	502	516
5T6F	27914364	1.90 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (orthorhombic P form)	2016-09-01	2016-11-23	Galasiti Kankanamalage, A.C.,Kim, Y.,Rathnayake, A.D.,Damalanka, V.C.,Weerawarna, P.M.,Doyle, S.T.,Alsoudi, A.F.,Dissanayake, D.M.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.	Eur J Med Chem	2016	126	502	516
5T6G	27914364	2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form)	2016-09-01	2016-11-23	Galasiti Kankanamalage, A.C.,Kim, Y.,Rathnayake, A.D.,Damalanka, V.C.,Weerawarna, P.M.,Doyle, S.T.,Alsoudi, A.F.,Dissanayake, D.M.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.	Eur J Med Chem	2016	126	502	516
5TRH	27908764	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid	2016-10-26	2016-11-30	Parcella, K.,Nickel, A.,Beno, B.R.,Sheriff, S.,Wan, C.,Wang, Y.K.,Roberts, S.B.,Meanwell, N.A.,Kadow, J.F.	Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.	Bioorg. Med. Chem. Lett.	2017	27	295	298
5TRI	27908764	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid	2016-10-26	2016-11-30	Parcella, K.,Nickel, A.,Beno, B.R.,Sheriff, S.,Wan, C.,Wang, Y.K.,Roberts, S.B.,Meanwell, N.A.,Kadow, J.F.	Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.	Bioorg. Med. Chem. Lett.	2017	27	295	298
5TRK	27908764	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN COMPLEX WITH N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine	2016-10-26	2016-11-30	Parcella, K.,Nickel, A.,Beno, B.R.,Sheriff, S.,Wan, C.,Wang, Y.K.,Roberts, S.B.,Meanwell, N.A.,Kadow, J.F.	Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.	Bioorg. Med. Chem. Lett.	2017	27	295	298
5TEG	27994746	Crystal structure of hSETD8 in complex with histone H4K20 norleucine mutant peptide and S-Adenosylmethionine	2016-09-21	2016-12-07	Judge, R.A.,Zhu, H.,Upadhyay, A.K.,Bodelle, P.M.,Hutchins, C.W.,Torrent, M.,Marin, V.L.,Yu, W.,Vedadi, M.,Li, F.,Brown, P.J.,Pappano, W.N.,Sun, C.,Petros, A.M.	Turning a Substrate Peptide into a Potent Inhibitor for the Histone Methyltransferase SETD8.	ACS Med Chem Lett	2016	7	1102	1106
5KML	28039433	TrkA JM-kinase with 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5KMM	28039433	TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(1-naphthyl)urea	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5KMN	28039433	TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5KMO	28039433	TrkA JM-kinase with 1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-(2-pyridyl)urea	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5KX5	27882198	Crystal structure of tubulin-stathmin-TTL-Compound 11 complex	2016-07-20	2016-12-28	Leverett, C.A.,Sukuru, S.C.,Vetelino, B.C.,Musto, S.,Parris, K.,Pandit, J.,Loganzo, F.,Varghese, A.H.,Bai, G.,Liu, B.,Liu, D.,Hudson, S.,Doppalapudi, V.R.,Stock, J.,O'Donnell, C.J.,Subramanyam, C.	Design, Synthesis, and Cytotoxic Evaluation of Novel Tubulysin Analogues as ADC Payloads.	ACS Med Chem Lett	2016	7	999	1004
5KMK	28039433	TrkA JM-kinase with 2-fluoro-{N}-[2-(4-fluorophenyl)-6-methyl-3-pyridyl]-4-(trifluoromethyl)benzamide	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5KMJ	28039433	TrkA JM-kinase with {N}-(2-pyridylmethyl)-2-[2-(2-thienyl)indol-1-yl]acetamide	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5KMI	28039433	TrkA JM-kinase with 1-(9{H}-fluoren-9-yl)-3-(2-methyl-4-phenyl-pyrimidin-5-yl)urea	2016-06-27	2016-12-28	Su, H.P.,Rickert, K.,Burlein, C.,Narayan, K.,Bukhtiyarova, M.,Hurzy, D.M.,Stump, C.A.,Zhang, X.,Reid, J.,Krasowska-Zoladek, A.,Tummala, S.,Shipman, J.M.,Kornienko, M.,Lemaire, P.A.,Krosky, D.,Heller, A.,Achab, A.,Chamberlin, C.,Saradjian, P.,Sauvagnat, B.,Yang, X.,Ziebell, M.R.,Nickbarg, E.,Sanders, J.M.,Bilodeau, M.T.,Carroll, S.S.,Lumb, K.J.,Soisson, S.M.,Henze, D.A.,Cooke, A.J.	Structural characterization of nonactive site, TrkA-selective kinase inhibitors.	Proc. Natl. Acad. Sci. U.S.A.	2017	114	0	0
5TKD	30108788	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE	2016-10-06	2016-12-28	Moslin, R.,Gardner, D.,Santella, J.,Zhang, Y.,Duncia, J.V.,Liu, C.,Lin, J.,Tokarski, J.S.,Strnad, J.,Pedicord, D.,Chen, J.,Blat, Y.,Zupa-Fernandez, A.,Cheng, L.,Sun, H.,Chaudhry, C.,Huang, C.,D'Arienzo, C.,Sack, J.S.,Muckelbauer, J.K.,Chang, C.,Tredup, J.,Xie, D.,Aranibar, N.,Burke, J.R.,Carter, P.H.,Weinstein, D.S.	Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.	Medchemcomm	2017	8	700	712
5TKB	30108788	CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND	2016-10-06	2016-12-28	Moslin, R.,Gardner, D.,Santella, J.,Zhang, Y.,Duncia, J.V.,Liu, C.,Lin, J.,Tokarski, J.S.,Strnad, J.,Pedicord, D.,Chen, J.,Blat, Y.,Zupa-Fernandez, A.,Cheng, L.,Sun, H.,Chaudhry, C.,Huang, C.,D'Arienzo, C.,Sack, J.S.,Muckelbauer, J.K.,Chang, C.,Tredup, J.,Xie, D.,Aranibar, N.,Burke, J.R.,Carter, P.H.,Weinstein, D.S.	Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.	Medchemcomm	2017	8	700	712
5T1U	27997172	Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality	2016-08-22	2017-01-11	Butler, C.R.,Ogilvie, K.,Martinez-Alsina, L.,Barreiro, G.,Beck, E.M.,Nolan, C.E.,Atchison, K.,Benvenuti, E.,Buzon, L.,Doran, S.,Gonzales, C.,Helal, C.J.,Hou, X.,Hsu, M.H.,Johnson, E.F.,Lapham, K.,Lanyon, L.,Parris, K.,O'Neill, B.T.,Riddell, D.,Robshaw, A.,Vajdos, F.,Brodney, M.A.	Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.	J. Med. Chem.	2017	60	386	402
5TIU	27994755	Crystal structure of SYK kinase domain with inhibitor	2016-10-03	2017-01-11	Ellis, J.M.,Altman, M.D.,Cash, B.,Haidle, A.M.,Kubiak, R.L.,Maddess, M.L.,Yan, Y.,Northrup, A.B.	Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization.	ACS Med Chem Lett	2016	7	1151	1155
5TG1	28038326	1.40 A resolution structure of Norovirus 3CL protease in complex with the a m-chlorophenyl substituted macrocyclic inhibitor (17-mer)	2016-09-27	2017-01-11	Damalanka, V.C.,Kim, Y.,Galasiti Kankanamalage, A.C.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.	Eur J Med Chem	2016	127	41	61
5TQ6	27983835	Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin	2016-10-23	2017-01-11	Jones, P.,Storer, R.I.,Sabnis, Y.A.,Wakenhut, F.M.,Whitlock, G.A.,England, K.S.,Mukaiyama, T.,Dehnhardt, C.M.,Coe, J.W.,Kortum, S.W.,Chrencik, J.E.,Brown, D.G.,Jones, R.M.,Murphy, J.R.,Yeoh, T.,Morgan, P.,Kilty, I.	Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin.	J. Med. Chem.	2017	60	767	786
5TQ8	27983835	Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin	2016-10-23	2017-01-11	Jones, P.,Storer, R.I.,Sabnis, Y.A.,Wakenhut, F.M.,Whitlock, G.A.,England, K.S.,Mukaiyama, T.,Dehnhardt, C.M.,Coe, J.W.,Kortum, S.W.,Chrencik, J.E.,Brown, D.G.,Jones, R.M.,Murphy, J.R.,Yeoh, T.,Morgan, P.,Kilty, I.	Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin.	J. Med. Chem.	2017	60	767	786
5U5T	27992714	Crystal structure of EED in complex with H3K27Me3 peptide and 3-(benzo[d][1,3]dioxol-4-ylmethyl)piperidine-1-carboximidamide	2016-12-07	2017-01-11	Lingel, A.,Sendzik, M.,Huang, Y.,Shultz, M.D.,Cantwell, J.,Dillon, M.P.,Fu, X.,Fuller, J.,Gabriel, T.,Gu, J.,Jiang, X.,Li, L.,Liang, F.,McKenna, M.,Qi, W.,Rao, W.,Sheng, X.,Shu, W.,Sutton, J.,Taft, B.,Wang, L.,Zeng, J.,Zhang, H.,Zhang, M.,Zhao, K.,Lindvall, M.,Bussiere, D.E.	Structure-Guided Design of EED Binders Allosterically Inhibiting the Epigenetic Polycomb Repressive Complex 2 (PRC2) Methyltransferase.	J. Med. Chem.	2017	60	415	427
5TG2	28038326	1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer)	2016-09-27	2017-01-11	Damalanka, V.C.,Kim, Y.,Galasiti Kankanamalage, A.C.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.	Eur J Med Chem	2016	127	41	61
5KU9	28197319	Crystal structure of MCL1 with compound 1	2016-07-13	2017-01-11	Johannes, J.W.,Bates, S.,Beigie, C.,Belmonte, M.A.,Breen, J.,Cao, S.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Ferguson, A.D.,Habeshian, S.,Hargreaves, D.,Joubran, C.,Kazmirski, S.,Keefe, A.D.,Lamb, M.L.,Lan, H.,Li, Y.,Ma, H.,Mlynarski, S.,Packer, M.J.,Rawlins, P.B.,Robbins, D.W.,Shen, H.,Sigel, E.A.,Soutter, H.H.,Su, N.,Troast, D.M.,Wang, H.,Wickson, K.F.,Wu, C.,Zhang, Y.,Zhao, Q.,Zheng, X.,Hird, A.W.	Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.	ACS Med Chem Lett	2017	8	239	244
5CIR	26457518	Crystal structure of death receptor 4 (DR4; TNFFRSF10A) bound to TRAIL (TNFSF10)	2015-07-13	2017-01-18	Ramamurthy, V.,Yamniuk, A.P.,Lawrence, E.J.,Yong, W.,Schneeweis, L.A.,Cheng, L.,Murdock, M.,Corbett, M.J.,Doyle, M.L.,Sheriff, S.	The structure of the death receptor 4-TNF-related apoptosis-inducing ligand (DR4-TRAIL) complex.	Acta Crystallogr F Struct Biol	2015	71	1273	1281
5HKW		Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution	2016-01-14	2017-01-18	Zhang, N.,Ferris, D.,Lovell, S.,Smalter-Hall, A.,Battaile, K.P.,Anbanandam, A.,Gao, P.,Hanzlik, R.,Perez, R.P.	Crystal Structure of Apo c-Cbl TKBD Refined to 2.25 A Resolution	To be published	0	0	0	0
5HKX		Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution	2016-01-14	2017-01-18	Zhang, N.,Ferris, D.,Lovell, S.,Smalter-Hall, A.,Battaile, K.P.,Anbanandam, A.,Gao, P.,Hanzlik, R.,Perez, R.P.	Crystal Structure of c-Cbl TKBD-RING domains (Y371E mutant) Refined to 1.85 A Resolution	To be published	0	0	0	0
5HKY		Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form)	2016-01-14	2017-01-18	Zhang, N.,Ferris, D.,Lovell, S.,Smalter-Hall, A.,Battaile, K.P.,Anbanandam, A.,Gao, P.,Hanzlik, R.,Perez, R.P.	Crystal structure of c-Cbl TKBD domain in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8A Resolution (P6 form)	To be published	0	0	0	0
5HKZ		Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form)	2016-01-14	2017-01-18	Zhang, N.,Ferris, D.,Lovell, S.,Smalter-Hall, A.,Battaile, K.P.,Anbanandam, A.,Gao, P.,Hanzlik, R.,Perez, R.P.	Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (36-60, pY55) Refined to 1.8 A Resolution (P21 form)	To be published	0	0	0	0
5HL0		Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution	2016-01-14	2017-01-18	Zhang, N.,Ferris, D.,Lovell, S.,Smalter-Hall, A.,Battaile, K.P.,Anbanandam, A.,Gao, P.,Perez, R.P.	Crystal Structure of c-Cbl TKBD in complex with SPRY2 peptide (54-60, pY55) Refined to 2.2A Resolution	To Be Published	0	0	0	0
5KEF	28034013	Structure of hypothetical Staphylococcus protein SA0856 with zinc	2016-06-09	2017-01-18	Chirgadze, Y.N.,Boshkova, E.A.,Battaile, K.P.,Mendes, V.G.,Lam, R.,Chan, T.S.Y.,Romanov, V.,Pai, E.F.,Chirgadze, N.Y.	Crystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family.	J. Biomol. Struct. Dyn.	2018	36	376	386
5U8L	28051857	Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44	2016-12-14	2017-01-25	Zhao, Q.,Ouyang, X.,Wan, X.,Gajiwala, K.S.,Kath, J.C.,Jones, L.H.,Burlingame, A.L.,Taunton, J.	Broad-Spectrum Kinase Profiling in Live Cells with Lysine-Targeted Sulfonyl Fluoride Probes.	J. Am. Chem. Soc.	2017	139	680	685
5TQH	28197303	IDH1 R132H mutant in complex with IDH889	2016-10-24	2017-01-25	Levell, J.R.,Caferro, T.,Chenail, G.,Dix, I.,Dooley, J.,Firestone, B.,Fortin, P.D.,Giraldes, J.,Gould, T.,Growney, J.D.,Jones, M.D.,Kulathila, R.,Lin, F.,Liu, G.,Mueller, A.,van der Plas, S.,Slocum, K.,Smith, T.,Terranova, R.,Toure, B.B.,Tyagi, V.,Wagner, T.,Xie, X.,Xu, M.,Yang, F.S.,Zhou, L.X.,Pagliarini, R.,Cho, Y.S.	Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.	ACS Med Chem Lett	2017	8	151	156
5ITC	28089451	2.2-Angstrom in meso crystal structure of Haloquadratum Walsbyi Bacteriorhodopsin (HwBR) from Styrene Maleic Acid (SMA) Polymer Nanodiscs	2016-03-16	2017-01-25	Broecker, J.,Eger, B.T.,Ernst, O.P.	Crystallogenesis of Membrane Proteins Mediated by Polymer-Bounded Lipid Nanodiscs.	Structure	2017	25	384	392
5CPR	28114273	The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity	2015-07-21	2017-01-25	Bromberg, K.D.,Mitchell, T.R.,Upadhyay, A.K.,Jakob, C.G.,Jhala, M.A.,Comess, K.M.,Lasko, L.M.,Li, C.,Tuzon, C.T.,Dai, Y.,Li, F.,Eram, M.S.,Nuber, A.,Soni, N.B.,Manaves, V.,Algire, M.A.,Sweis, R.F.,Torrent, M.,Schotta, G.,Sun, C.,Michaelides, M.R.,Shoemaker, A.R.,Arrowsmith, C.H.,Brown, P.J.,Santhakumar, V.,Martin, A.,Rice, J.C.,Chiang, G.G.,Vedadi, M.,Barsyte-Lovejoy, D.,Pappano, W.N.	The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.	Nat. Chem. Biol.	2017	13	317	324
5GHX	28100776	Crystal structure of beta-lactamase PenP mutant-E166H	2016-06-21	2017-01-25	Pan, X.,He, Y.,Lei, J.,Huang, X.,Zhao, Y.	Crystallographic Snapshots of Class A beta-Lactamase Catalysis Reveal Structural Changes That Facilitate beta-Lactam Hydrolysis	J. Biol. Chem.	2017	292	4022	4033
5ITE	28089451	2.2-Angstrom in meso crystal structure of Haloquadratum Walsbyi Bacteriorhodopsin (HwBR) from Octylglucoside (OG) Detergent Micelles	2016-03-16	2017-01-25	Broecker, J.,Eger, B.T.,Ernst, O.P.	Crystallogenesis of Membrane Proteins Mediated by Polymer-Bounded Lipid Nanodiscs.	Structure	2017	25	384	392
5K0M	28135237	Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED	2016-05-17	2017-01-25	He, Y.,Selvaraju, S.,Curtin, M.L.,Jakob, C.G.,Zhu, H.,Comess, K.M.,Shaw, B.,The, J.,Lima-Fernandes, E.,Szewczyk, M.M.,Cheng, D.,Klinge, K.L.,Li, H.Q.,Pliushchev, M.,Algire, M.A.,Maag, D.,Guo, J.,Dietrich, J.,Panchal, S.C.,Petros, A.M.,Sweis, R.F.,Torrent, M.,Bigelow, L.J.,Senisterra, G.,Li, F.,Kennedy, S.,Wu, Q.,Osterling, D.J.,Lindley, D.J.,Gao, W.,Galasinski, S.,Barsyte-Lovejoy, D.,Vedadi, M.,Buchanan, F.G.,Arrowsmith, C.H.,Chiang, G.G.,Sun, C.,Pappano, W.N.	The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.	Nat. Chem. Biol.	2017	13	389	395
5TQF	28105277	Factor VIIa in complex with the inhibitor (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione	2016-10-24	2017-02-01	Richter, J.M.,Cheney, D.L.,Bates, J.A.,Wei, A.,Luettgen, J.M.,Rendina, A.R.,Harper, T.M.,Narayanan, R.,Wong, P.C.,Seiffert, D.,Wexler, R.R.,Priestley, E.S.	Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.	ACS Med Chem Lett	2017	8	67	72
5TQG	28105277	Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione	2016-10-24	2017-02-01	Richter, J.M.,Cheney, D.L.,Bates, J.A.,Wei, A.,Luettgen, J.M.,Rendina, A.R.,Harper, T.M.,Narayanan, R.,Wong, P.C.,Seiffert, D.,Wexler, R.R.,Priestley, E.S.	Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.	ACS Med Chem Lett	2017	8	67	72
5SVF	28132785	IDH1 R132H in complex with IDH125	2016-08-05	2017-02-08	Xie, X.,Baird, D.,Bowen, K.,Capka, V.,Chen, J.,Chenail, G.,Cho, Y.,Dooley, J.,Farsidjani, A.,Fortin, P.,Kohls, D.,Kulathila, R.,Lin, F.,McKay, D.,Rodrigues, L.,Sage, D.,Toure, B.B.,van der Plas, S.,Wright, K.,Xu, M.,Yin, H.,Levell, J.,Pagliarini, R.A.	Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.	Structure	2017	25	506	513
5SVO	28132785	Structure of IDH2 mutant R140Q	2016-08-06	2017-02-08	Xie, X.,Baird, D.,Bowen, K.,Capka, V.,Chen, J.,Chenail, G.,Cho, Y.,Dooley, J.,Farsidjani, A.,Fortin, P.,Kohls, D.,Kulathila, R.,Lin, F.,McKay, D.,Rodrigues, L.,Sage, D.,Toure, B.B.,van der Plas, S.,Wright, K.,Xu, M.,Yin, H.,Levell, J.,Pagliarini, R.A.	Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.	Structure	2017	25	506	513
5SVN	28132785	Structure of IDH2 mutant R172K	2016-08-06	2017-02-08	Xie, X.,Baird, D.,Bowen, K.,Capka, V.,Chen, J.,Chenail, G.,Cho, Y.,Dooley, J.,Farsidjani, A.,Fortin, P.,Kohls, D.,Kulathila, R.,Lin, F.,McKay, D.,Rodrigues, L.,Sage, D.,Toure, B.B.,van der Plas, S.,Wright, K.,Xu, M.,Yin, H.,Levell, J.,Pagliarini, R.A.	Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.	Structure	2017	25	506	513
5SUN	28132785	IDH1 R132H in complex with IDH146	2016-08-03	2017-02-08	Xie, X.,Baird, D.,Bowen, K.,Capka, V.,Chen, J.,Chenail, G.,Cho, Y.,Dooley, J.,Farsidjani, A.,Fortin, P.,Kohls, D.,Kulathila, R.,Lin, F.,McKay, D.,Rodrigues, L.,Sage, D.,Toure, B.B.,van der Plas, S.,Wright, K.,Xu, M.,Yin, H.,Levell, J.,Pagliarini, R.A.	Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.	Structure	2017	25	506	513
5TLK	28119207	COMPLEX BETWEEN HUMAN CD27 AND FAB FRAGMENTS OF ANTIBODIES M2177 AND H2191	2016-10-11	2017-02-08	Obmolova, G.,Teplyakov, A.,Malia, T.J.,Wunderler, N.,Kwok, D.,Barone, L.,Sweet, R.,Ort, T.,Scully, M.,Gilliland, G.L.	Epitope-dependent mechanisms of CD27 neutralization revealed by X-ray crystallography.	Mol. Immunol.	2017	83	92	99
5TTU	28139931	Jak3 with covalent inhibitor 7	2016-11-04	2017-02-22	Thorarensen, A.,Dowty, M.E.,Banker, M.E.,Juba, B.,Jussif, J.,Lin, T.,Vincent, F.,Czerwinski, R.M.,Casimiro-Garcia, A.,Unwalla, R.,Trujillo, J.I.,Liang, S.,Balbo, P.,Che, Y.,Gilbert, A.M.,Brown, M.F.,Hayward, M.,Montgomery, J.,Leung, L.,Yang, X.,Soucy, S.,Hegen, M.,Coe, J.,Langille, J.,Vajdos, F.,Chrencik, J.,Telliez, J.B.	Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.	J. Med. Chem.	2017	60	1971	1993
5JFX	27766865	Crystal structure of TrkA in complex with PF-06273340	2016-04-19	2017-03-01	Skerratt, S.E.,Andrews, M.,Bagal, S.K.,Bilsland, J.,Brown, D.,Bungay, P.J.,Cole, S.,Gibson, K.R.,Jones, R.,Morao, I.,Nedderman, A.,Omoto, K.,Robinson, C.,Ryckmans, T.,Skinner, K.,Stupple, P.,Waldron, G.	The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.	J. Med. Chem.	2016	59	10084	10099
5JFW	27766865	Crystal structure of TrkA in complex with PF-05247452	2016-04-19	2017-03-01	Skerratt, S.E.,Andrews, M.,Bagal, S.K.,Bilsland, J.,Brown, D.,Bungay, P.J.,Cole, S.,Gibson, K.R.,Jones, R.,Morao, I.,Nedderman, A.,Omoto, K.,Robinson, C.,Ryckmans, T.,Skinner, K.,Stupple, P.,Waldron, G.	The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.	J. Med. Chem.	2016	59	10084	10099
5JFV	27766865	Crystal structure of TrkA in complex with PF-05206283	2016-04-19	2017-03-01	Skerratt, S.E.,Andrews, M.,Bagal, S.K.,Bilsland, J.,Brown, D.,Bungay, P.J.,Cole, S.,Gibson, K.R.,Jones, R.,Morao, I.,Nedderman, A.,Omoto, K.,Robinson, C.,Ryckmans, T.,Skinner, K.,Stupple, P.,Waldron, G.	The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.	J. Med. Chem.	2016	59	10084	10099
5K00	28186750	MELK in complex with NVS-MELK5	2016-05-17	2017-03-01	Chen, X.,Giraldes, J.,Sprague, E.R.,Shakya, S.,Chen, Z.,Wang, Y.,Joud, C.,Mathieu, S.,Chen, C.H.,Straub, C.,Duca, J.,Hurov, K.,Yuan, Y.,Shao, W.,Toure, B.B.	""Addition"" and ""Subtraction"": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors.	J. Med. Chem.	2017	60	2155	2161
5JFS	27766865	Crystal structure of TrkA in complex with PF-00593174	2016-04-19	2017-03-01	Skerratt, S.E.,Andrews, M.,Bagal, S.K.,Bilsland, J.,Brown, D.,Bungay, P.J.,Cole, S.,Gibson, K.R.,Jones, R.,Morao, I.,Nedderman, A.,Omoto, K.,Robinson, C.,Ryckmans, T.,Skinner, K.,Stupple, P.,Waldron, G.	The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain.	J. Med. Chem.	2016	59	10084	10099
5U6I	28245354	Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity	2016-12-08	2017-03-15	Scott, J.D.,DeMong, D.E.,Greshock, T.J.,Basu, K.,Dai, X.,Harris, J.,Hruza, A.,Li, S.W.,Lin, S.I.,Liu, H.,Macala, M.K.,Hu, Z.,Mei, H.,Zhang, H.,Walsh, P.,Poirier, M.,Shi, Z.C.,Xiao, L.,Agnihotri, G.,Baptista, M.A.,Columbus, J.,Fell, M.J.,Hyde, L.A.,Kuvelkar, R.,Lin, Y.,Mirescu, C.,Morrow, J.A.,Yin, Z.,Zhang, X.,Zhou, X.,Chang, R.K.,Embrey, M.W.,Sanders, J.M.,Tiscia, H.E.,Drolet, R.E.,Kern, J.T.,Sur, S.M.,Renger, J.J.,Bilodeau, M.T.,Kennedy, M.E.,Parker, E.M.,Stamford, A.W.,Nargund, R.,McCauley, J.A.,Miller, M.W.	Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.	J. Med. Chem.	2017	60	2983	2992
5U8A	28254486	Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine	2016-12-14	2017-03-15	Curtin, M.L.,Pliushchev, M.A.,Li, H.Q.,Torrent, M.,Dietrich, J.D.,Jakob, C.G.,Zhu, H.,Zhao, H.,Wang, Y.,Ji, Z.,Clark, R.F.,Sarris, K.A.,Selvaraju, S.,Shaw, B.,Algire, M.A.,He, Y.,Richardson, P.L.,Sweis, R.F.,Sun, C.,Chiang, G.G.,Michaelides, M.R.	SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.	Bioorg. Med. Chem. Lett.	2017	27	1576	1583
5IPB	28691797	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant	2016-03-09	2017-03-15	Shah, R.,Maize, K.M.,Zhou, X.,Finzel, B.C.,Wagner, C.R.	Caught before Released: Structural Mapping of the Reaction Trajectory for the Sofosbuvir Activating Enzyme, Human Histidine Triad Nucleotide Binding Protein 1 (hHint1).	Biochemistry	2017	56	3559	3570
5U8F	28254486	Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine	2016-12-14	2017-03-15	Curtin, M.L.,Pliushchev, M.A.,Li, H.Q.,Torrent, M.,Dietrich, J.D.,Jakob, C.G.,Zhu, H.,Zhao, H.,Wang, Y.,Ji, Z.,Clark, R.F.,Sarris, K.A.,Selvaraju, S.,Shaw, B.,Algire, M.A.,He, Y.,Richardson, P.L.,Sweis, R.F.,Sun, C.,Chiang, G.G.,Michaelides, M.R.	SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.	Bioorg. Med. Chem. Lett.	2017	27	1576	1583
5IPC	28691797	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside thiophosphoramidate substrate complex	2016-03-09	2017-03-15	Shah, R.,Maize, K.M.,Zhou, X.,Finzel, B.C.,Wagner, C.R.	Caught before Released: Structural Mapping of the Reaction Trajectory for the Sofosbuvir Activating Enzyme, Human Histidine Triad Nucleotide Binding Protein 1 (hHint1).	Biochemistry	2017	56	3559	3570
5IPD	28691797	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) nucleoside thiophosphoramidate covalent intermediate complex	2016-03-09	2017-03-15	Shah, R.,Maize, K.M.,Zhou, X.,Finzel, B.C.,Wagner, C.R.	Caught before Released: Structural Mapping of the Reaction Trajectory for the Sofosbuvir Activating Enzyme, Human Histidine Triad Nucleotide Binding Protein 1 (hHint1).	Biochemistry	2017	56	3559	3570
5TZ2	28234345	Crystal structure of human CD47 ECD bound to Fab of C47B222	2016-11-21	2017-03-15	Pietsch, E.C.,Dong, J.,Cardoso, R.,Zhang, X.,Chin, D.,Hawkins, R.,Dinh, T.,Zhou, M.,Strake, B.,Feng, P.H.,Rocca, M.,Santos, C.D.,Shan, X.,Danet-Desnoyers, G.,Shi, F.,Kaiser, E.,Millar, H.J.,Fenton, S.,Swanson, R.,Nemeth, J.A.,Attar, R.M.	Anti-leukemic activity and tolerability of anti-human CD47 monoclonal antibodies.	Blood Cancer J	2017	7	0	0
5TZT	28234345	Crystal structure of human CD47 ECD bound to Fab of C47B161	2016-11-22	2017-03-15	Pietsch, E.C.,Dong, J.,Cardoso, R.,Zhang, X.,Chin, D.,Hawkins, R.,Dinh, T.,Zhou, M.,Strake, B.,Feng, P.H.,Rocca, M.,Santos, C.D.,Shan, X.,Danet-Desnoyers, G.,Shi, F.,Kaiser, E.,Millar, H.J.,Fenton, S.,Swanson, R.,Nemeth, J.A.,Attar, R.M.	Anti-leukemic activity and tolerability of anti-human CD47 monoclonal antibodies.	Blood Cancer J	2017	7	0	0
5TZU	28234345	Crystal structure of human CD47 ECD bound to Fab of B6H12.2	2016-11-22	2017-03-15	Pietsch, E.C.,Dong, J.,Cardoso, R.,Zhang, X.,Chin, D.,Hawkins, R.,Dinh, T.,Zhou, M.,Strake, B.,Feng, P.H.,Rocca, M.,Santos, C.D.,Shan, X.,Danet-Desnoyers, G.,Shi, F.,Kaiser, E.,Millar, H.J.,Fenton, S.,Swanson, R.,Nemeth, J.A.,Attar, R.M.	Anti-leukemic activity and tolerability of anti-human CD47 monoclonal antibodies.	Blood Cancer J	2017	7	0	0
5TWM	30108798	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide	2016-11-14	2017-03-15	Eastman, K.J.,Parcella, K.,Yeung, K.S.,Grant-Young, K.A.,Zhu, J.,Wang, T.,Zhang, Z.,Yin, Z.,Beno, B.R.,Sheriff, S.,Kish, K.,Tredup, J.,Jardel, A.G.,Halan, V.,Ghosh, K.,Parker, D.,Mosure, K.,Fang, H.,Wang, Y.K.,Lemm, J.,Zhuo, X.,Hanumegowda, U.,Rigat, K.,Donoso, M.,Tuttle, M.,Zvyaga, T.,Haarhoff, Z.,Meanwell, N.A.,Soars, M.G.,Roberts, S.B.,Kadow, J.F.	The discovery of a pan-genotypic, primer grip inhibitor of HCV NS5B polymerase.	Medchemcomm	2017	8	796	806
5UGB	28287730	Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium	2017-01-07	2017-03-22	Planken, S.,Behenna, D.C.,Nair, S.K.,Johnson, T.O.,Nagata, A.,Almaden, C.,Bailey, S.,Ballard, T.E.,Bernier, L.,Cheng, H.,Cho-Schultz, S.,Dalvie, D.,Deal, J.G.,Dinh, D.M.,Edwards, M.P.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.,Kania, R.S.,Kath, J.C.,Matthews, J.,Murray, B.W.,Niessen, S.,Orr, S.T.,Pairish, M.,Sach, N.W.,Shen, H.,Shi, M.,Solowiej, J.,Tran, K.,Tseng, E.,Vicini, P.,Wang, Y.,Weinrich, S.L.,Zhou, R.,Zientek, M.,Liu, L.,Luo, Y.,Xin, S.,Zhang, C.,Lafontaine, J.	Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.	J. Med. Chem.	2017	60	3002	3019
5UG8	28287730	Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide	2017-01-07	2017-03-22	Planken, S.,Behenna, D.C.,Nair, S.K.,Johnson, T.O.,Nagata, A.,Almaden, C.,Bailey, S.,Ballard, T.E.,Bernier, L.,Cheng, H.,Cho-Schultz, S.,Dalvie, D.,Deal, J.G.,Dinh, D.M.,Edwards, M.P.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.,Kania, R.S.,Kath, J.C.,Matthews, J.,Murray, B.W.,Niessen, S.,Orr, S.T.,Pairish, M.,Sach, N.W.,Shen, H.,Shi, M.,Solowiej, J.,Tran, K.,Tseng, E.,Vicini, P.,Wang, Y.,Weinrich, S.L.,Zhou, R.,Zientek, M.,Liu, L.,Luo, Y.,Xin, S.,Zhang, C.,Lafontaine, J.	Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.	J. Med. Chem.	2017	60	3002	3019
5UGA	28287730	Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium	2017-01-07	2017-03-22	Planken, S.,Behenna, D.C.,Nair, S.K.,Johnson, T.O.,Nagata, A.,Almaden, C.,Bailey, S.,Ballard, T.E.,Bernier, L.,Cheng, H.,Cho-Schultz, S.,Dalvie, D.,Deal, J.G.,Dinh, D.M.,Edwards, M.P.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.,Kania, R.S.,Kath, J.C.,Matthews, J.,Murray, B.W.,Niessen, S.,Orr, S.T.,Pairish, M.,Sach, N.W.,Shen, H.,Shi, M.,Solowiej, J.,Tran, K.,Tseng, E.,Vicini, P.,Wang, Y.,Weinrich, S.L.,Zhou, R.,Zientek, M.,Liu, L.,Luo, Y.,Xin, S.,Zhang, C.,Lafontaine, J.	Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.	J. Med. Chem.	2017	60	3002	3019
5UG9	28287730	Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide	2017-01-07	2017-03-22	Planken, S.,Behenna, D.C.,Nair, S.K.,Johnson, T.O.,Nagata, A.,Almaden, C.,Bailey, S.,Ballard, T.E.,Bernier, L.,Cheng, H.,Cho-Schultz, S.,Dalvie, D.,Deal, J.G.,Dinh, D.M.,Edwards, M.P.,Ferre, R.A.,Gajiwala, K.S.,Hemkens, M.,Kania, R.S.,Kath, J.C.,Matthews, J.,Murray, B.W.,Niessen, S.,Orr, S.T.,Pairish, M.,Sach, N.W.,Shen, H.,Shi, M.,Solowiej, J.,Tran, K.,Tseng, E.,Vicini, P.,Wang, Y.,Weinrich, S.L.,Zhou, R.,Zientek, M.,Liu, L.,Luo, Y.,Xin, S.,Zhang, C.,Lafontaine, J.	Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.	J. Med. Chem.	2017	60	3002	3019
5T97	28296398	ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2 -yl)phenyl]-1,2,3,4- tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid	2016-09-09	2017-03-29	Burks, H.E.,Abrams, T.,Kirby, C.A.,Baird, J.,Fekete, A.,Hamann, L.G.,Kim, S.,Lombardo, F.,Loo, A.,Lubicka, D.,Macchi, K.,McDonnell, D.P.,Mishina, Y.,Norris, J.D.,Nunez, J.,Saran, C.,Sun, Y.,Thomsen, N.M.,Wang, C.,Wang, J.,Peukert, S.	Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ER alpha + Breast Cancer.	J. Med. Chem.	2017	60	2790	2818
5UHK		Crystal structure of the core catalytic domain of Human O-GlcNAcase	2017-01-11	2017-03-29	Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J.	Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition	To Be Published	0	0	0	0
5UHO		Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with PUGNAc	2017-01-11	2017-03-29	Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J.	Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition	To Be Published	0	0	0	0
5T92	28296398	ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid	2016-09-09	2017-03-29	Burks, H.E.,Abrams, T.,Kirby, C.A.,Baird, J.,Fekete, A.,Hamann, L.G.,Kim, S.,Lombardo, F.,Loo, A.,Lubicka, D.,Macchi, K.,McDonnell, D.P.,Mishina, Y.,Norris, J.D.,Nunez, J.,Saran, C.,Sun, Y.,Thomsen, N.M.,Wang, C.,Wang, J.,Peukert, S.	Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ER alpha + Breast Cancer.	J. Med. Chem.	2017	60	2790	2818
5UOQ	28285916	CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31)	2017-02-01	2017-03-29	Schreier, J.D.,Embrey, M.W.,Raheem, I.T.,Barbe, G.,Campeau, L.C.,Dubost, D.,McCabe Dunn, J.,Grobler, J.,Hartingh, T.J.,Hazuda, D.J.,Klein, D.,Miller, M.D.,Moore, K.P.,Nguyen, N.,Pajkovic, N.,Powell, D.A.,Rada, V.,Sanders, J.M.,Sisko, J.,Steele, T.G.,Wai, J.,Walji, A.,Xu, M.,Coleman, P.J.	Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.	Bioorg. Med. Chem. Lett.	2017	27	2038	2046
5UHL		Crystal structure of the core catalytic domain of human O-GlcNAcase complexed with Thiamet G	2017-01-11	2017-03-29	Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J.	Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition	To Be Published	0	0	0	0
5T5T	28289077	AMPK bound to allosteric activator	2016-08-31	2017-03-29	Salatto, C.T.,Miller, R.A.,Cameron, K.O.,Cokorinos, E.,Reyes, A.,Ward, J.,Calabrese, M.F.,Kurumbail, R.G.,Rajamohan, F.,Kalgutkar, A.S.,Tess, D.A.,Shavnya, A.,Genung, N.E.,Edmonds, D.J.,Jatkar, A.,Maciejewski, B.S.,Amaro, M.,Gandhok, H.,Monetti, M.,Cialdea, K.,Bollinger, E.,Kreeger, J.M.,Coskran, T.M.,Opsahl, A.C.,Boucher, G.G.,Birnbaum, M.J.,DaSilva-Jardine, P.,Rolph, T.	Selective Activation of AMPK beta 1-Containing Isoforms Improves Kidney Function in a Rat Model of Diabetic Nephropathy.	J. Pharmacol. Exp. Ther.	2017	361	303	311
5UHP		Crystal structure of the core catalytic domain of human O-GlcNAcase	2017-01-11	2017-03-29	Elsen, N.L.,Patel, S.B.,Ford, R.E.,Hall, D.L.,Hess, F.,Kandula, H.,Kornienko, M.,Lumb, K.J.,Reid, J.,Selnick, H.,Shipman, J.M.,Sharma, S.,Soisson, S.M.,Klein, D.J.	Crystal structure of the core catalytic domain of human O-GlcNAcase and molecular basis of activity and inhibition	To Be Published	0	0	0	0
5UOP	28285916	CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18)	2017-02-01	2017-03-29	Schreier, J.D.,Embrey, M.W.,Raheem, I.T.,Barbe, G.,Campeau, L.C.,Dubost, D.,McCabe Dunn, J.,Grobler, J.,Hartingh, T.J.,Hazuda, D.J.,Klein, D.,Miller, M.D.,Moore, K.P.,Nguyen, N.,Pajkovic, N.,Powell, D.A.,Rada, V.,Sanders, J.M.,Sisko, J.,Steele, T.G.,Wai, J.,Walji, A.,Xu, M.,Coleman, P.J.	Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.	Bioorg. Med. Chem. Lett.	2017	27	2038	2046
5UFR	28318945	Structure of RORgt bound to	2017-01-05	2017-04-05	Kummer, D.A.,Cummings, M.D.,Abad, M.,Barbay, J.,Castro, G.,Wolin, R.,Kreutter, K.D.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K.	Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.	Bioorg. Med. Chem. Lett.	2017	27	2047	2057
5KGL	28368002	2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form)	2016-06-13	2017-04-05	Yu, H.,Dranchak, P.,Li, Z.,MacArthur, R.,Munson, M.S.,Mehzabeen, N.,Baird, N.J.,Battalie, K.P.,Ross, D.,Lovell, S.,Carlow, C.K.,Suga, H.,Inglese, J.	Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.	Nat Commun	2017	8	14932	14932
5UHI	28318945	Structure of RORgt bound to	2017-01-11	2017-04-05	Kummer, D.A.,Cummings, M.D.,Abad, M.,Barbay, J.,Castro, G.,Wolin, R.,Kreutter, K.D.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K.	Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.	Bioorg. Med. Chem. Lett.	2017	27	2047	2057
5T9D		Structure of PCNA acetylated on K20	2016-09-09	2017-04-05	Couture, J.F.,Tremblay, V.,Brunzelle, J.S.	Structure of PCNA acetylated on K20	To Be Published	0	0	0	0
5UFO	28318945	Structure of RORgt bound to	2017-01-05	2017-04-05	Kummer, D.A.,Cummings, M.D.,Abad, M.,Barbay, J.,Castro, G.,Wolin, R.,Kreutter, K.D.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K.	Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.	Bioorg. Med. Chem. Lett.	2017	27	2047	2057
5KGN	28368002	1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d)	2016-06-13	2017-04-05	Yu, H.,Dranchak, P.,Li, Z.,MacArthur, R.,Munson, M.S.,Mehzabeen, N.,Baird, N.J.,Battalie, K.P.,Ross, D.,Lovell, S.,Carlow, C.K.,Suga, H.,Inglese, J.	Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.	Nat Commun	2017	8	14932	14932
5VAH	28383693	Crystal structure of ATXR5 SET domain in complex with histone H3 di-methylated on R26	2017-03-26	2017-04-05	Bergamin, E.,Sarvan, S.,Malette, J.,Eram, M.S.,Yeung, S.,Mongeon, V.,Joshi, M.,Brunzelle, J.S.,Michaels, S.D.,Blais, A.,Vedadi, M.,Couture, J.F.	Molecular basis for the methylation specificity of ATXR5 for histone H3.	Nucleic Acids Res.	2017	45	6375	6387
5KGM	28368002	2.95A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (monoclinic form)	2016-06-13	2017-04-05	Yu, H.,Dranchak, P.,Li, Z.,MacArthur, R.,Munson, M.S.,Mehzabeen, N.,Baird, N.J.,Battalie, K.P.,Ross, D.,Lovell, S.,Carlow, C.K.,Suga, H.,Inglese, J.	Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.	Nat Commun	2017	8	14932	14932
5J95		MAP4K4 in complex with inhibitor	2016-04-08	2017-04-19	Liu, S.	MAP4K4 in complex with inhibitor	To Be Published	0	0	0	0
5VA6	28383693	CRYSTAL STRUCTURE OF ATXR5 IN COMPLEX WITH HISTONE H3.1 MONO-METHYLATED ON R26	2017-03-24	2017-04-19	Bergamin, E.,Sarvan, S.,Malette, J.,Eram, M.S.,Yeung, S.,Mongeon, V.,Joshi, M.,Brunzelle, J.S.,Michaels, S.D.,Blais, A.,Vedadi, M.,Couture, J.F.	Molecular basis for the methylation specificity of ATXR5 for histone H3.	Nucleic Acids Res.	2017	45	6375	6387
5VAC	28383693	Crystal Structure of ATXR5 SET domain in complex with K36me3 histone H3 peptide	2017-03-24	2017-04-19	Bergamin, E.,Sarvan, S.,Malette, J.,Eram, M.S.,Yeung, S.,Mongeon, V.,Joshi, M.,Brunzelle, J.S.,Michaels, S.D.,Blais, A.,Vedadi, M.,Couture, J.F.	Molecular basis for the methylation specificity of ATXR5 for histone H3.	Nucleic Acids Res.	2017	45	6375	6387
5TNO	28408226	Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors	2016-10-14	2017-04-26	Sakurada, I.,Endo, T.,Hikita, K.,Hirabayashi, T.,Hosaka, Y.,Kato, Y.,Maeda, Y.,Matsumoto, S.,Mizuno, T.,Nagasue, H.,Nishimura, T.,Shimada, S.,Shinozaki, M.,Taguchi, K.,Takeuchi, K.,Yokoyama, T.,Hruza, A.,Reichert, P.,Zhang, T.,Wood, H.B.,Nakao, K.,Furusako, S.	Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors.	Bioorg. Med. Chem. Lett.	2017	27	2622	2628
5VL0	28640600	horse liver alcohol dehydrogenase complexed with NADH and N-benzyformamide	2017-04-24	2017-05-03	Plapp, B.V.,Savarimuthu, B.R.,Ferraro, D.J.,Rubach, J.K.,Brown, E.N.,Ramaswamy, S.	Horse Liver Alcohol Dehydrogenase: Zinc Coordination and Catalysis.	Biochemistry	2017	56	3632	3646
5T1S	28501511	Irak4 kinase - compound 1 co-structure	2016-08-22	2017-05-03	Smith, G.F.,Altman, M.D.,Andresen, B.,Baker, J.,Brubaker, J.D.,Chen, H.,Chen, Y.,Childers, M.,Donofrio, A.,Ferguson, H.,Fischer, C.,Fischmann, T.O.,Gibeau, C.,Hicks, A.,Jin, S.,Kattar, S.,Kleinschek, M.A.,Leccese, E.,Lesburg, C.,Li, C.,Lim, J.,Liu, D.,Maclean, J.K.F.,Mansoor, F.,Moy, L.Y.,Mulrooney, E.F.,Necheva, A.S.,Presland, J.,Rakhilina, L.,Yang, R.,Torres, L.,Zhang-Hoover, J.,Northrup, A.	Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.	Bioorg. Med. Chem. Lett.	2017	27	2721	2726
5T1T	28501511	Irak4 kinase - compound 1 co-structure	2016-08-22	2017-05-03	Smith, G.F.,Altman, M.D.,Andresen, B.,Baker, J.,Brubaker, J.D.,Chen, H.,Chen, Y.,Childers, M.,Donofrio, A.,Ferguson, H.,Fischer, C.,Fischmann, T.O.,Gibeau, C.,Hicks, A.,Jin, S.,Kattar, S.,Kleinschek, M.A.,Leccese, E.,Lesburg, C.,Li, C.,Lim, J.,Liu, D.,Maclean, J.K.F.,Mansoor, F.,Moy, L.Y.,Mulrooney, E.F.,Necheva, A.S.,Presland, J.,Rakhilina, L.,Yang, R.,Torres, L.,Zhang-Hoover, J.,Northrup, A.	Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation.	Bioorg. Med. Chem. Lett.	2017	27	2721	2726
5TSO		CRYSTAL STRUCTURE OF GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE FROM PIG MUSCLE COMPLEXED WITH ORTHOPHENANTHROLINE AT 1.90 ANGSTROM RESOLUTION	2016-10-30	2017-05-03	Dimova, M.,Devedjiev, Y.D.	Novel Enhancer Binding Site Found In Bacteria And Eukaryota But Not In Archea.	To Be Published	0	0	0	0
5U6J	28460818	Factor VIIa in complex with the inhibitor 3-{[(2R)-17-ethyl-4-methyl-3,12-dioxo-7-[(propan-2-yl)sulfonyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-2-yl]amino}benzamide	2016-12-08	2017-05-10	Wurtz, N.R.,Parkhurst, B.L.,DeLucca, I.,Glunz, P.W.,Jiang, W.,Zhang, X.,Cheney, D.L.,Bozarth, J.M.,Rendina, A.R.,Wei, A.,Harper, T.,Luettgen, J.M.,Wu, Y.,Wong, P.C.,Seiffert, D.A.,Wexler, R.R.,Priestley, E.S.	Neutral macrocyclic factor VIIa inhibitors.	Bioorg. Med. Chem. Lett.	2017	27	2650	2654
5UEW	28368119	BRD2 Bromodomain2 with A-1360579	2017-01-03	2017-05-10	Wang, L.,Pratt, J.K.,Soltwedel, T.,Sheppard, G.S.,Fidanze, S.D.,Liu, D.,Hasvold, L.A.,Mantei, R.A.,Holms, J.H.,McClellan, W.J.,Wendt, M.D.,Wada, C.,Frey, R.,Hansen, T.M.,Hubbard, R.,Park, C.H.,Li, L.,Magoc, T.J.,Albert, D.H.,Lin, X.,Warder, S.E.,Kovar, P.,Huang, X.,Wilcox, D.,Wang, R.,Rajaraman, G.,Petros, A.M.,Hutchins, C.W.,Panchal, S.C.,Sun, C.,Elmore, S.W.,Shen, Y.,Kati, W.M.,McDaniel, K.F.	Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.	J. Med. Chem.	2017	60	3828	3850
5UEY	28368119	BRD4_BD2_A-1412838	2017-01-03	2017-05-10	Wang, L.,Pratt, J.K.,Soltwedel, T.,Sheppard, G.S.,Fidanze, S.D.,Liu, D.,Hasvold, L.A.,Mantei, R.A.,Holms, J.H.,McClellan, W.J.,Wendt, M.D.,Wada, C.,Frey, R.,Hansen, T.M.,Hubbard, R.,Park, C.H.,Li, L.,Magoc, T.J.,Albert, D.H.,Lin, X.,Warder, S.E.,Kovar, P.,Huang, X.,Wilcox, D.,Wang, R.,Rajaraman, G.,Petros, A.M.,Hutchins, C.W.,Panchal, S.C.,Sun, C.,Elmore, S.W.,Shen, Y.,Kati, W.M.,McDaniel, K.F.	Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.	J. Med. Chem.	2017	60	3828	3850
5UEX	28368119	BRD4_BD2_A-1497627	2017-01-03	2017-05-10	Wang, L.,Pratt, J.K.,Soltwedel, T.,Sheppard, G.S.,Fidanze, S.D.,Liu, D.,Hasvold, L.A.,Mantei, R.A.,Holms, J.H.,McClellan, W.J.,Wendt, M.D.,Wada, C.,Frey, R.,Hansen, T.M.,Hubbard, R.,Park, C.H.,Li, L.,Magoc, T.J.,Albert, D.H.,Lin, X.,Warder, S.E.,Kovar, P.,Huang, X.,Wilcox, D.,Wang, R.,Rajaraman, G.,Petros, A.M.,Hutchins, C.W.,Panchal, S.C.,Sun, C.,Elmore, S.W.,Shen, Y.,Kati, W.M.,McDaniel, K.F.	Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.	J. Med. Chem.	2017	60	3828	3850
5UEU	28368119	BRD4_BD2_A-1107604	2017-01-03	2017-05-10	Wang, L.,Pratt, J.K.,Soltwedel, T.,Sheppard, G.S.,Fidanze, S.D.,Liu, D.,Hasvold, L.A.,Mantei, R.A.,Holms, J.H.,McClellan, W.J.,Wendt, M.D.,Wada, C.,Frey, R.,Hansen, T.M.,Hubbard, R.,Park, C.H.,Li, L.,Magoc, T.J.,Albert, D.H.,Lin, X.,Warder, S.E.,Kovar, P.,Huang, X.,Wilcox, D.,Wang, R.,Rajaraman, G.,Petros, A.M.,Hutchins, C.W.,Panchal, S.C.,Sun, C.,Elmore, S.W.,Shen, Y.,Kati, W.M.,McDaniel, K.F.	Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.	J. Med. Chem.	2017	60	3828	3850
5UEZ	28368119	BRD4_BD2_A-1342843	2017-01-03	2017-05-10	Wang, L.,Pratt, J.K.,Soltwedel, T.,Sheppard, G.S.,Fidanze, S.D.,Liu, D.,Hasvold, L.A.,Mantei, R.A.,Holms, J.H.,McClellan, W.J.,Wendt, M.D.,Wada, C.,Frey, R.,Hansen, T.M.,Hubbard, R.,Park, C.H.,Li, L.,Magoc, T.J.,Albert, D.H.,Lin, X.,Warder, S.E.,Kovar, P.,Huang, X.,Wilcox, D.,Wang, R.,Rajaraman, G.,Petros, A.M.,Hutchins, C.W.,Panchal, S.C.,Sun, C.,Elmore, S.W.,Shen, Y.,Kati, W.M.,McDaniel, K.F.	Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.	J. Med. Chem.	2017	60	3828	3850
5PZK	28430437	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-6-[(METHYLSULFONYL)AMINO]-5-(PROPAN-2-YLOXY)-1-BENZOFURAN-3-CARBOXAMIDE	2017-02-27	2017-05-10	Yeung, K.S.,Beno, B.R.,Parcella, K.,Bender, J.A.,Grant-Young, K.A.,Nickel, A.,Gunaga, P.,Anjanappa, P.,Bora, R.O.,Selvakumar, K.,Rigat, K.,Wang, Y.K.,Liu, M.,Lemm, J.,Mosure, K.,Sheriff, S.,Wan, C.,Witmer, M.,Kish, K.,Hanumegowda, U.,Zhuo, X.,Shu, Y.Z.,Parker, D.,Haskell, R.,Ng, A.,Gao, Q.,Colston, E.,Raybon, J.,Grasela, D.M.,Santone, K.,Gao, M.,Meanwell, N.A.,Sinz, M.,Soars, M.G.,Knipe, J.O.,Roberts, S.B.,Kadow, J.F.	Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.	J. Med. Chem.	2017	60	4369	4385
5PZL	28430437	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-({3-[1-(2-CYCLOPROPYLETHYL)-6-FLUORO-4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL]-1,1-DIOXO-1,4-DIHYDRO-1LAMBDA~6~,2,4-BENZOTHIADIAZIN-7-YL}OXY)ACETAMIDE	2017-02-27	2017-05-10	Yeung, K.S.,Beno, B.R.,Parcella, K.,Bender, J.A.,Grant-Young, K.A.,Nickel, A.,Gunaga, P.,Anjanappa, P.,Bora, R.O.,Selvakumar, K.,Rigat, K.,Wang, Y.K.,Liu, M.,Lemm, J.,Mosure, K.,Sheriff, S.,Wan, C.,Witmer, M.,Kish, K.,Hanumegowda, U.,Zhuo, X.,Shu, Y.Z.,Parker, D.,Haskell, R.,Ng, A.,Gao, Q.,Colston, E.,Raybon, J.,Grasela, D.M.,Santone, K.,Gao, M.,Meanwell, N.A.,Sinz, M.,Soars, M.G.,Knipe, J.O.,Roberts, S.B.,Kadow, J.F.	Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.	J. Med. Chem.	2017	60	4369	4385
5N1V	28485934	Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand	2017-02-06	2017-05-17	McCoull, W.,Abrams, R.D.,Anderson, E.,Blades, K.,Barton, P.,Box, M.,Burgess, J.,Byth, K.,Cao, Q.,Chuaqui, C.,Carbajo, R.J.,Cheung, T.,Code, E.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gangl, E.,Gao, N.,Grist, M.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kemmitt, P.D.,Nelson, J.E.,O'Connell, N.,Prince, D.B.,Raubo, P.,Rawlins, P.B.,Robb, G.R.,Shi, J.,Waring, M.J.,Whittaker, D.,Wylot, M.,Zhu, X.	Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.	J. Med. Chem.	2017	60	4386	4402
5UGH	28553945	Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366	2017-01-08	2017-05-17	Quinlan, C.L.,Kaiser, S.E.,Bolanos, B.,Nowlin, D.,Grantner, R.,Karlicek-Bryant, S.,Feng, J.L.,Jenkinson, S.,Freeman-Cook, K.,Dann, S.G.,Wang, X.,Wells, P.A.,Fantin, V.R.,Stewart, A.E.,Grant, S.K.	Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A.	Nat. Chem. Biol.	2017	13	785	792
5N20	28485934	Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand	2017-02-06	2017-05-17	McCoull, W.,Abrams, R.D.,Anderson, E.,Blades, K.,Barton, P.,Box, M.,Burgess, J.,Byth, K.,Cao, Q.,Chuaqui, C.,Carbajo, R.J.,Cheung, T.,Code, E.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gangl, E.,Gao, N.,Grist, M.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kemmitt, P.D.,Nelson, J.E.,O'Connell, N.,Prince, D.B.,Raubo, P.,Rawlins, P.B.,Robb, G.R.,Shi, J.,Waring, M.J.,Whittaker, D.,Wylot, M.,Zhu, X.	Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.	J. Med. Chem.	2017	60	4386	4402
5N1Z	28485934	Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine macrocyclic ligand	2017-02-06	2017-05-17	McCoull, W.,Abrams, R.D.,Anderson, E.,Blades, K.,Barton, P.,Box, M.,Burgess, J.,Byth, K.,Cao, Q.,Chuaqui, C.,Carbajo, R.J.,Cheung, T.,Code, E.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gangl, E.,Gao, N.,Grist, M.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kemmitt, P.D.,Nelson, J.E.,O'Connell, N.,Prince, D.B.,Raubo, P.,Rawlins, P.B.,Robb, G.R.,Shi, J.,Waring, M.J.,Whittaker, D.,Wylot, M.,Zhu, X.	Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.	J. Med. Chem.	2017	60	4386	4402
5N21	28485934	Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand	2017-02-06	2017-05-17	McCoull, W.,Abrams, R.D.,Anderson, E.,Blades, K.,Barton, P.,Box, M.,Burgess, J.,Byth, K.,Cao, Q.,Chuaqui, C.,Carbajo, R.J.,Cheung, T.,Code, E.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gangl, E.,Gao, N.,Grist, M.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kemmitt, P.D.,Nelson, J.E.,O'Connell, N.,Prince, D.B.,Raubo, P.,Rawlins, P.B.,Robb, G.R.,Shi, J.,Waring, M.J.,Whittaker, D.,Wylot, M.,Zhu, X.	Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.	J. Med. Chem.	2017	60	4386	4402
5N1X	28485934	Crystal structure of the BCL6 BTB domain in complex with pyrazolo-pyrimidine ligand	2017-02-06	2017-05-17	McCoull, W.,Abrams, R.D.,Anderson, E.,Blades, K.,Barton, P.,Box, M.,Burgess, J.,Byth, K.,Cao, Q.,Chuaqui, C.,Carbajo, R.J.,Cheung, T.,Code, E.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gangl, E.,Gao, N.,Grist, M.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kemmitt, P.D.,Nelson, J.E.,O'Connell, N.,Prince, D.B.,Raubo, P.,Rawlins, P.B.,Robb, G.R.,Shi, J.,Waring, M.J.,Whittaker, D.,Wylot, M.,Zhu, X.	Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.	J. Med. Chem.	2017	60	4386	4402
5UIS	28498658	Crystal structure of IRAK4 in complex with compound 12	2017-01-14	2017-05-24	Lee, K.L.,Ambler, C.M.,Anderson, D.R.,Boscoe, B.P.,Bree, A.G.,Brodfuehrer, J.I.,Chang, J.S.,Choi, C.,Chung, S.,Curran, K.J.,Day, J.E.,Dehnhardt, C.M.,Dower, K.,Drozda, S.E.,Frisbie, R.K.,Gavrin, L.K.,Goldberg, J.A.,Han, S.,Hegen, M.,Hepworth, D.,Hope, H.R.,Kamtekar, S.,Kilty, I.C.,Lee, A.,Lin, L.L.,Lovering, F.E.,Lowe, M.D.,Mathias, J.P.,Morgan, H.M.,Murphy, E.A.,Papaioannou, N.,Patny, A.,Pierce, B.S.,Rao, V.R.,Saiah, E.,Samardjiev, I.J.,Samas, B.M.,Shen, M.W.H.,Shin, J.H.,Soutter, H.H.,Strohbach, J.W.,Symanowicz, P.T.,Thomason, J.R.,Trzupek, J.D.,Vargas, R.,Vincent, F.,Yan, J.,Zapf, C.W.,Wright, S.W.	Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.	J. Med. Chem.	2017	60	5521	5542
5UIT	28498658	Crystal structure of IRAK4 in complex with compound 14	2017-01-14	2017-05-24	Lee, K.L.,Ambler, C.M.,Anderson, D.R.,Boscoe, B.P.,Bree, A.G.,Brodfuehrer, J.I.,Chang, J.S.,Choi, C.,Chung, S.,Curran, K.J.,Day, J.E.,Dehnhardt, C.M.,Dower, K.,Drozda, S.E.,Frisbie, R.K.,Gavrin, L.K.,Goldberg, J.A.,Han, S.,Hegen, M.,Hepworth, D.,Hope, H.R.,Kamtekar, S.,Kilty, I.C.,Lee, A.,Lin, L.L.,Lovering, F.E.,Lowe, M.D.,Mathias, J.P.,Morgan, H.M.,Murphy, E.A.,Papaioannou, N.,Patny, A.,Pierce, B.S.,Rao, V.R.,Saiah, E.,Samardjiev, I.J.,Samas, B.M.,Shen, M.W.H.,Shin, J.H.,Soutter, H.H.,Strohbach, J.W.,Symanowicz, P.T.,Thomason, J.R.,Trzupek, J.D.,Vargas, R.,Vincent, F.,Yan, J.,Zapf, C.W.,Wright, S.W.	Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.	J. Med. Chem.	2017	60	5521	5542
5UIQ	28498658	Crystal structure of IRAK4 in complex with compound 9	2017-01-14	2017-05-24	Lee, K.L.,Ambler, C.M.,Anderson, D.R.,Boscoe, B.P.,Bree, A.G.,Brodfuehrer, J.I.,Chang, J.S.,Choi, C.,Chung, S.,Curran, K.J.,Day, J.E.,Dehnhardt, C.M.,Dower, K.,Drozda, S.E.,Frisbie, R.K.,Gavrin, L.K.,Goldberg, J.A.,Han, S.,Hegen, M.,Hepworth, D.,Hope, H.R.,Kamtekar, S.,Kilty, I.C.,Lee, A.,Lin, L.L.,Lovering, F.E.,Lowe, M.D.,Mathias, J.P.,Morgan, H.M.,Murphy, E.A.,Papaioannou, N.,Patny, A.,Pierce, B.S.,Rao, V.R.,Saiah, E.,Samardjiev, I.J.,Samas, B.M.,Shen, M.W.H.,Shin, J.H.,Soutter, H.H.,Strohbach, J.W.,Symanowicz, P.T.,Thomason, J.R.,Trzupek, J.D.,Vargas, R.,Vincent, F.,Yan, J.,Zapf, C.W.,Wright, S.W.	Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.	J. Med. Chem.	2017	60	5521	5542
5UIR	28498658	Crystal structure of IRAK4 in complex with compound 11	2017-01-14	2017-05-24	Lee, K.L.,Ambler, C.M.,Anderson, D.R.,Boscoe, B.P.,Bree, A.G.,Brodfuehrer, J.I.,Chang, J.S.,Choi, C.,Chung, S.,Curran, K.J.,Day, J.E.,Dehnhardt, C.M.,Dower, K.,Drozda, S.E.,Frisbie, R.K.,Gavrin, L.K.,Goldberg, J.A.,Han, S.,Hegen, M.,Hepworth, D.,Hope, H.R.,Kamtekar, S.,Kilty, I.C.,Lee, A.,Lin, L.L.,Lovering, F.E.,Lowe, M.D.,Mathias, J.P.,Morgan, H.M.,Murphy, E.A.,Papaioannou, N.,Patny, A.,Pierce, B.S.,Rao, V.R.,Saiah, E.,Samardjiev, I.J.,Samas, B.M.,Shen, M.W.H.,Shin, J.H.,Soutter, H.H.,Strohbach, J.W.,Symanowicz, P.T.,Thomason, J.R.,Trzupek, J.D.,Vargas, R.,Vincent, F.,Yan, J.,Zapf, C.W.,Wright, S.W.	Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.	J. Med. Chem.	2017	60	5521	5542
5UIU	28498658	Crystal structure of IRAK4 in complex with compound 30	2017-01-14	2017-05-24	Lee, K.L.,Ambler, C.M.,Anderson, D.R.,Boscoe, B.P.,Bree, A.G.,Brodfuehrer, J.I.,Chang, J.S.,Choi, C.,Chung, S.,Curran, K.J.,Day, J.E.,Dehnhardt, C.M.,Dower, K.,Drozda, S.E.,Frisbie, R.K.,Gavrin, L.K.,Goldberg, J.A.,Han, S.,Hegen, M.,Hepworth, D.,Hope, H.R.,Kamtekar, S.,Kilty, I.C.,Lee, A.,Lin, L.L.,Lovering, F.E.,Lowe, M.D.,Mathias, J.P.,Morgan, H.M.,Murphy, E.A.,Papaioannou, N.,Patny, A.,Pierce, B.S.,Rao, V.R.,Saiah, E.,Samardjiev, I.J.,Samas, B.M.,Shen, M.W.H.,Shin, J.H.,Soutter, H.H.,Strohbach, J.W.,Symanowicz, P.T.,Thomason, J.R.,Trzupek, J.D.,Vargas, R.,Vincent, F.,Yan, J.,Zapf, C.W.,Wright, S.W.	Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.	J. Med. Chem.	2017	60	5521	5542
5TE2	28510452	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a mechanism-based inhibitor	2016-09-20	2017-05-31	Eiden, C.G.,Maize, K.M.,Finzel, B.C.,Lipscomb, J.D.,Aldrich, C.C.	Rational Optimization of Mechanism-Based Inhibitors through Determination of the Microscopic Rate Constants of Inactivation.	J. Am. Chem. Soc.	2017	139	7132	7135
5TZR	28581512	GPR40 in complex with partial agonist MK-8666	2016-11-22	2017-06-07	Lu, J.,Byrne, N.,Wang, J.,Bricogne, G.,Brown, F.K.,Chobanian, H.R.,Colletti, S.L.,Di Salvo, J.,Thomas-Fowlkes, B.,Guo, Y.,Hall, D.L.,Hadix, J.,Hastings, N.B.,Hermes, J.D.,Ho, T.,Howard, A.D.,Josien, H.,Kornienko, M.,Lumb, K.J.,Miller, M.W.,Patel, S.B.,Pio, B.,Plummer, C.W.,Sherborne, B.S.,Sheth, P.,Souza, S.,Tummala, S.,Vonrhein, C.,Webb, M.,Allen, S.J.,Johnston, J.M.,Weinglass, A.B.,Sharma, S.,Soisson, S.M.	Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40.	Nat. Struct. Mol. Biol.	2017	24	570	577
5VAA	28559564	Crystal structure of mouse IgG2a Fc T370K mutant	2017-03-24	2017-06-07	Labrijn, A.F.,Meesters, J.I.,Bunce, M.,Armstrong, A.A.,Somani, S.,Nesspor, T.C.,Chiu, M.L.,Altintas, I.,Verploegen, S.,Schuurman, J.,Parren, P.W.H.I.	Efficient Generation of Bispecific Murine Antibodies for Pre-Clinical Investigations in Syngeneic Rodent Models.	Sci Rep	2017	7	2476	2476
5VEB	28526733	Crystal structure of a Fab binding to extracellular domain 5 of Cadherin-6	2017-04-04	2017-06-07	Bialucha, C.U.,Collins, S.D.,Li, X.,Saxena, P.,Zhang, X.,Durr, C.,Lafont, B.,Prieur, P.,Shim, Y.,Mosher, R.,Lee, D.,Ostrom, L.,Hu, T.,Bilic, S.,Rajlic, I.L.,Capka, V.,Jiang, W.,Wagner, J.P.,Elliott, G.,Veloso, A.,Piel, J.C.,Flaherty, M.M.,Mansfield, K.G.,Meseck, E.K.,Rubic-Schneider, T.,London, A.S.,Tschantz, W.R.,Kurz, M.,Nguyen, D.,Bourret, A.,Meyer, M.J.,Faris, J.E.,Janatpour, M.J.,Chan, V.W.,Yoder, N.C.,Catcott, K.C.,McShea, M.A.,Sun, X.,Gao, H.,Williams, J.,Hofmann, F.,Engelman, J.A.,Ettenberg, S.A.,Sellers, W.R.,Lees, E.	Discovery and Optimization of HKT288, a Cadherin-6-Targeting ADC for the Treatment of Ovarian and Renal Cancers.	Cancer Discov	2017	7	1030	1045
5TZY	28581512	GPR40 in complex with AgoPAM AP8 and partial agonist MK-8666	2016-11-22	2017-06-07	Lu, J.,Byrne, N.,Wang, J.,Bricogne, G.,Brown, F.K.,Chobanian, H.R.,Colletti, S.L.,Di Salvo, J.,Thomas-Fowlkes, B.,Guo, Y.,Hall, D.L.,Hadix, J.,Hastings, N.B.,Hermes, J.D.,Ho, T.,Howard, A.D.,Josien, H.,Kornienko, M.,Lumb, K.J.,Miller, M.W.,Patel, S.B.,Pio, B.,Plummer, C.W.,Sherborne, B.S.,Sheth, P.,Souza, S.,Tummala, S.,Vonrhein, C.,Webb, M.,Allen, S.J.,Johnston, J.M.,Weinglass, A.B.,Sharma, S.,Soisson, S.M.	Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40.	Nat. Struct. Mol. Biol.	2017	24	570	577
5UEO		BRD4_BD2_A-1395017	2017-01-03	2017-06-14	Park, C.H.	Complex structure of BRD4_BD2_A-1395017	To Be Published	0	0	0	0
5JQ1	28230359	Efficient targeting of the asialoglycoprotein receptor by polyvalent display of a compact galactosamine mimic	2016-05-04	2017-06-14	Sanhueza, C.A.,Baksh, M.M.,Thuma, B.,Roy, M.D.,Dutta, S.,Preville, C.,Chrunyk, B.A.,Beaumont, K.,Dullea, R.,Ammirati, M.,Liu, S.,Gebhard, D.,Finley, J.E.,Salatto, C.T.,King-Ahmad, A.,Stock, I.,Atkinson, K.,Reidich, B.,Lin, W.,Kumar, R.,Tu, M.,Menhaji-Klotz, E.,Price, D.A.,Liras, S.,Finn, M.G.,Mascitti, V.	Efficient Liver Targeting by Polyvalent Display of a Compact Ligand for the Asialoglycoprotein Receptor.	J. Am. Chem. Soc.	2017	139	3528	3536
5UEQ		BRD4_BD2_A-1390146	2017-01-03	2017-06-14	Park, C.H.	Complex structure of BRD4_BD2_A-1390146	To Be Published	0	0	0	0
5UER		BRD4_BD2_A-1359930	2017-01-03	2017-06-14	Park, C.H.	Complex structure of BRD4_BD2_A-1359930	To Be Published	0	0	0	0
5UEP		BRD4_BD2_A-581577	2017-01-03	2017-06-14	Park, C.H.	Complex structure of BRD4_BD2_A-581577	To Be Published	0	0	0	0
5JPV	28230359	Efficient targeting of the asialoglycoprotein receptor by polyvalent display of a compact galactoseamine mimic	2016-05-04	2017-06-14	Sanhueza, C.A.,Baksh, M.M.,Thuma, B.,Roy, M.D.,Dutta, S.,Preville, C.,Chrunyk, B.A.,Beaumont, K.,Dullea, R.,Ammirati, M.,Liu, S.,Gebhard, D.,Finley, J.E.,Salatto, C.T.,King-Ahmad, A.,Stock, I.,Atkinson, K.,Reidich, B.,Lin, W.,Kumar, R.,Tu, M.,Menhaji-Klotz, E.,Price, D.A.,Liras, S.,Finn, M.G.,Mascitti, V.	Efficient Liver Targeting by Polyvalent Display of a Compact Ligand for the Asialoglycoprotein Receptor.	J. Am. Chem. Soc.	2017	139	3528	3536
5UVZ		BRD4 Bromodomain 2 with A-1354689	2017-02-20	2017-06-14	Park, C.H.	BRD4 Bromodomain 2 with A-1354689	To Be Published	0	0	0	0
5UEV		BRD4_BD2_A-556343	2017-01-03	2017-06-14	Park, C.H.	Complex structure of BRD4_BD2_A-556343	To Be Published	0	0	0	0
5UET		BRD4_BD2_A-1308586	2017-01-03	2017-06-14	Park, C.H.	Complex structure of BRD4_BD2_A-1308586	To Be Published	0	0	0	0
5UVY		BRD4 Bromodomain 2 with A-1349391	2017-02-20	2017-06-14	Park, C.H.	BRD4 Bromodomain 2 with A-1349391	To Be Published	0	0	0	0
5KGS	28594172	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one	2016-06-13	2017-06-14	Liu, F.,Dawadi, S.,Maize, K.M.,Dai, R.,Park, S.W.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C.	Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis.	J. Med. Chem.	2017	60	5507	5520
5W06	29283291	HUMAN TISSUE FACTOR IN COMPLEX WITH ANTIBODY M1587	2017-05-30	2017-06-14	Teplyakov, A.,Obmolova, G.,Malia, T.J.,Raghunathan, G.,Martinez, C.,Fransson, J.,Edwards, W.,Connor, J.,Husovsky, M.,Beck, H.,Chi, E.,Fenton, S.,Zhou, H.,Almagro, J.C.,Gilliland, G.L.	Structural insights into humanization of anti-tissue factor antibody 10H10.	MAbs	2018	10	269	277
5UVV		BRD4 Bromodomain 2 with A-1457066	2017-02-20	2017-06-21	Park, C.H.	BRD4 Bromodomain 2 with A-1457066	To Be Published	0	0	0	0
5UVS		BRD4_BD2_A-1406537	2017-02-20	2017-06-21	Park, C.H.	Complex structure of BRD4_BD2_A-1406537	To Be Published	0	0	0	0
5UVU		BRD4_BD2_A-1461028	2017-02-20	2017-06-21	Park, C.H.	Complex structure of BRD4_BD2_A-1461028	To Be Published	0	0	0	0
5UVW		BRD4_Bromodomain1-A1376855	2017-02-20	2017-06-21	Park, C.H.	BRD4_Bromodomain1-A1376855	To Be Published	0	0	0	0
5UVT		BRD4_BD2_A-1454056	2017-02-20	2017-06-21	Park, C.H.	Complex structure of BRD4_BD2_A-1454056	To Be Published	0	0	0	0
5UVX		BRD4 Bromodomain 2 with A-1359643	2017-02-20	2017-06-21	Park, C.H.	BRD4 Bromodomain 2 with A-1359643	To Be Published	0	0	0	0
5UPE	28610984	Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5	2017-02-02	2017-06-28	Curtin, M.L.,Heyman, H.R.,Clark, R.F.,Sorensen, B.K.,Doherty, G.A.,Hansen, T.M.,Frey, R.R.,Sarris, K.A.,Aguirre, A.L.,Shrestha, A.,Tu, N.,Woller, K.,Pliushchev, M.A.,Sweis, R.F.,Cheng, M.,Wilsbacher, J.L.,Kovar, P.J.,Guo, J.,Cheng, D.,Longenecker, K.L.,Raich, D.,Korepanova, A.V.,Soni, N.B.,Algire, M.A.,Richardson, P.L.,Marin, V.L.,Badagnani, I.,Vasudevan, A.,Buchanan, F.G.,Maag, D.,Chiang, G.G.,Tse, C.,Michaelides, M.R.	SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).	Bioorg. Med. Chem. Lett.	2017	27	3317	3325
5UES		BRD4_BD2_A-1344772	2017-01-03	2017-06-28	Park, C.H.	Complex structure of BRD4_BD2_A-1344772	To Be Published	0	0	0	0
5U7K	28574706	PDE2 catalytic domain complexed with inhibitors	2016-12-12	2017-06-28	Helal, C.J.,Arnold, E.P.,Boyden, T.L.,Chang, C.,Chappie, T.A.,Fennell, K.F.,Forman, M.D.,Hajos, M.,Harms, J.F.,Hoffman, W.E.,Humphrey, J.M.,Kang, Z.,Kleiman, R.J.,Kormos, B.L.,Lee, C.W.,Lu, J.,Maklad, N.,McDowell, L.,Mente, S.,O'Connor, R.E.,Pandit, J.,Piotrowski, M.,Schmidt, A.W.,Schmidt, C.J.,Ueno, H.,Verhoest, P.R.,Yang, E.X.	Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.	J. Med. Chem.	2017	60	5673	5698
5VAM	28557458	BRAF in Complex with RAF709	2017-03-27	2017-06-28	Nishiguchi, G.A.,Rico, A.,Tanner, H.,Aversa, R.J.,Taft, B.R.,Subramanian, S.,Setti, L.,Burger, M.T.,Wan, L.,Tamez, V.,Smith, A.,Lou, Y.,Barsanti, P.A.,Appleton, B.A.,Mamo, M.,Tandeske, L.,Dix, I.,Tellew, J.E.,Huang, S.,Mathews Griner, L.A.,Cooke, V.G.,Van Abbema, A.,Merritt, H.,Ma, S.,Gampa, K.,Feng, F.,Yuan, J.,Wang, Y.,Haling, J.R.,Vaziri, S.,Hekmat-Nejad, M.,Jansen, J.M.,Polyakov, V.,Zang, R.,Sethuraman, V.,Amiri, P.,Singh, M.,Lees, E.,Shao, W.,Stuart, D.D.,Dillon, M.P.,Ramurthy, S.	Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.	J. Med. Chem.	2017	60	4869	4881
5UF0	28368119	BRD4_BD2-A-35165	2017-01-03	2017-06-28	Wang, L.,Pratt, J.K.,Soltwedel, T.,Sheppard, G.S.,Fidanze, S.D.,Liu, D.,Hasvold, L.A.,Mantei, R.A.,Holms, J.H.,McClellan, W.J.,Wendt, M.D.,Wada, C.,Frey, R.,Hansen, T.M.,Hubbard, R.,Park, C.H.,Li, L.,Magoc, T.J.,Albert, D.H.,Lin, X.,Warder, S.E.,Kovar, P.,Huang, X.,Wilcox, D.,Wang, R.,Rajaraman, G.,Petros, A.M.,Hutchins, C.W.,Panchal, S.C.,Sun, C.,Elmore, S.W.,Shen, Y.,Kati, W.M.,McDaniel, K.F.	Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.	J. Med. Chem.	2017	60	3828	3850
5U7I	28574706	PDE2 catalytic domain complexed with inhibitors	2016-12-12	2017-06-28	Helal, C.J.,Arnold, E.P.,Boyden, T.L.,Chang, C.,Chappie, T.A.,Fennell, K.F.,Forman, M.D.,Hajos, M.,Harms, J.F.,Hoffman, W.E.,Humphrey, J.M.,Kang, Z.,Kleiman, R.J.,Kormos, B.L.,Lee, C.W.,Lu, J.,Maklad, N.,McDowell, L.,Mente, S.,O'Connor, R.E.,Pandit, J.,Piotrowski, M.,Schmidt, A.W.,Schmidt, C.J.,Ueno, H.,Verhoest, P.R.,Yang, E.X.	Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.	J. Med. Chem.	2017	60	5673	5698
5U2N	28468779	Crystal structure of human NAMPT with A-1326133	2016-11-30	2017-06-28	Wilsbacher, J.L.,Cheng, M.,Cheng, D.,Trammell, S.A.J.,Shi, Y.,Guo, J.,Koeniger, S.L.,Kovar, P.J.,He, Y.,Selvaraju, S.,Heyman, H.R.,Sorensen, B.K.,Clark, R.F.,Hansen, T.M.,Longenecker, K.L.,Raich, D.,Korepanova, A.V.,Cepa, S.,Towne, D.L.,Abraham, V.C.,Tang, H.,Richardson, P.L.,McLoughlin, S.M.,Badagnani, I.,Curtin, M.L.,Michaelides, M.R.,Maag, D.,Buchanan, F.G.,Chiang, G.G.,Gao, W.,Rosenberg, S.H.,Brenner, C.,Tse, C.	Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.	Mol. Cancer Ther.	2017	16	1236	1245
5W4W	28609096	Identification and Profiling of a Selective and Brain Penetrant Radioligand for In Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors	2017-06-13	2017-06-28	Wager, T.T.,Galatsis, P.,Chandrasekaran, R.Y.,Butler, T.W.,Li, J.,Zhang, L.,Mente, S.,Subramanyam, C.,Liu, S.,Doran, A.C.,Chang, C.,Fisher, K.,Grimwood, S.,Hedde, J.R.,Marconi, M.,Schildknegt, K.	Identification and Profiling of a Selective and Brain Penetrant Radioligand for in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors.	ACS Chem Neurosci	2017	8	1995	2004
5KLZ	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) AMP catalytic product complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KM0	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint) IMP complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KM4	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1)-5-Iodo-UMP complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KM5	28968488	Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) triciribine 5'-monoposphate catalytic product complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KM6	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KM8	28968488	Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) Cidofovir complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KM9	28968488	Human Histidine Triad Nucleotide Binding Protein 2 (hHint2) adenosine complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5KMB	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Trp phosphoramidate substrate complex	2016-06-26	2017-06-28	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5U7D	28574706	PDE2 catalytic domain complexed with inhibitors	2016-12-12	2017-06-28	Helal, C.J.,Arnold, E.P.,Boyden, T.L.,Chang, C.,Chappie, T.A.,Fennell, K.F.,Forman, M.D.,Hajos, M.,Harms, J.F.,Hoffman, W.E.,Humphrey, J.M.,Kang, Z.,Kleiman, R.J.,Kormos, B.L.,Lee, C.W.,Lu, J.,Maklad, N.,McDowell, L.,Mente, S.,O'Connor, R.E.,Pandit, J.,Piotrowski, M.,Schmidt, A.W.,Schmidt, C.J.,Ueno, H.,Verhoest, P.R.,Yang, E.X.	Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.	J. Med. Chem.	2017	60	5673	5698
5U7J	28574706	PDE2 catalytic domain complexed with inhibitors	2016-12-12	2017-06-28	Helal, C.J.,Arnold, E.P.,Boyden, T.L.,Chang, C.,Chappie, T.A.,Fennell, K.F.,Forman, M.D.,Hajos, M.,Harms, J.F.,Hoffman, W.E.,Humphrey, J.M.,Kang, Z.,Kleiman, R.J.,Kormos, B.L.,Lee, C.W.,Lu, J.,Maklad, N.,McDowell, L.,Mente, S.,O'Connor, R.E.,Pandit, J.,Piotrowski, M.,Schmidt, A.W.,Schmidt, C.J.,Ueno, H.,Verhoest, P.R.,Yang, E.X.	Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.	J. Med. Chem.	2017	60	5673	5698
5UPF	28610984	Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53	2017-02-02	2017-06-28	Curtin, M.L.,Heyman, H.R.,Clark, R.F.,Sorensen, B.K.,Doherty, G.A.,Hansen, T.M.,Frey, R.R.,Sarris, K.A.,Aguirre, A.L.,Shrestha, A.,Tu, N.,Woller, K.,Pliushchev, M.A.,Sweis, R.F.,Cheng, M.,Wilsbacher, J.L.,Kovar, P.J.,Guo, J.,Cheng, D.,Longenecker, K.L.,Raich, D.,Korepanova, A.V.,Soni, N.B.,Algire, M.A.,Richardson, P.L.,Marin, V.L.,Badagnani, I.,Vasudevan, A.,Buchanan, F.G.,Maag, D.,Chiang, G.G.,Tse, C.,Michaelides, M.R.	SAR and characterization of non-substrate isoindoline urea inhibitors of nicotinamide phosphoribosyltransferase (NAMPT).	Bioorg. Med. Chem. Lett.	2017	27	3317	3325
5U6B	28724631	Structure of the Axl kinase domain in complex with a macrocyclic inhibitor	2016-12-07	2017-07-26	Gajiwala, K.S.,Grodsky, N.,Bolanos, B.,Feng, J.,Ferre, R.,Timofeevski, S.,Xu, M.,Murray, B.W.,Johnson, T.W.,Stewart, A.	The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.	J. Biol. Chem.	2017	292	15705	15716
5U6C	28724631	Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor	2016-12-07	2017-07-26	Gajiwala, K.S.,Grodsky, N.,Bolanos, B.,Feng, J.,Ferre, R.,Timofeevski, S.,Xu, M.,Murray, B.W.,Johnson, T.W.,Stewart, A.	The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.	J. Biol. Chem.	2017	292	15705	15716
5KGG		Crystal structure of PIM1 with inhibitor: 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine	2016-06-13	2017-08-09	Ferguson, A.D.	Structure of PIM1 in complex with inhibitor	To Be Published	0	0	0	0
5KGD		Crystal structure of PIM1 with inhibitor: 2-pyridin-3-yl-1~{H}-benzimidazole	2016-06-13	2017-08-09	Ferguson, A.D.	Structure of PIM1 in complex with inhibitor	To Be Published	0	0	0	0
5KGE		Crystal structure of PIM1 with inhibitor: 5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine	2016-06-13	2017-08-09	Ferguson, A.D.	Structure of PIM1 in complex with inhibitor	To Be Published	0	0	0	0
5KGK		Crystal structure of PIM1 with inhibitor: 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine	2016-06-13	2017-08-09	Ferguson, A.D.	Structure of PIM1 in complex with inhibitor	To Be Published	0	0	0	0
5KGI		Crystal structure of PIM1 with inhibitor 2-[3,4-bis(chloranyl)phenoxy]ethanamine	2016-06-13	2017-08-09	Ferguson, A.D.	Structure of PIM1 in complex with inhibitor	To Be Published	0	0	0	0
5L0U	28775322	human POGLUT1 in complex with EGF(+) and UDP-phosphono-glucose	2016-07-28	2017-08-09	Li, Z.,Fischer, M.,Satkunarajah, M.,Zhou, D.,Withers, S.G.,Rini, J.M.	Structural basis of Notch O-glucosylation and O-xylosylation by mammalian protein-O-glucosyltransferase 1 (POGLUT1).	Nat Commun	2017	8	185	185
5L0V	28775322	human POGLUT1 in complex with 2F-glucose modified EGF(+) and UDP	2016-07-28	2017-08-09	Li, Z.,Fischer, M.,Satkunarajah, M.,Zhou, D.,Withers, S.G.,Rini, J.M.	Structural basis of Notch O-glucosylation and O-xylosylation by mammalian protein-O-glucosyltransferase 1 (POGLUT1).	Nat Commun	2017	8	185	185
5I8A	27106707	TrkA with (6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one	2016-02-18	2017-08-09	Greshock, T.J.,Sanders, J.M.,Drolet, R.E.,Rajapakse, H.A.,Chang, R.K.,Kim, B.,Rada, V.L.,Tiscia, H.E.,Su, H.,Lai, M.T.,Sur, S.M.,Sanchez, R.I.,Bilodeau, M.T.,Renger, J.J.,Kern, J.T.,McCauley, J.A.	Potent, selective and orally bioavailable leucine-rich repeat kinase 2 (LRRK2) inhibitors.	Bioorg. Med. Chem. Lett.	2016	26	2631	2635
5W2E	28741898	HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876	2017-06-06	2017-08-16	McComas, C.C.,Palani, A.,Chang, W.,Holloway, M.K.,Lesburg, C.A.,Li, P.,Liverton, N.,Meinke, P.T.,Olsen, D.B.,Peng, X.,Soll, R.M.,Ummat, A.,Wu, J.,Wu, J.,Zorn, N.,Ludmerer, S.W.	Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876.	ChemMedChem	2017	12	1436	1448
5URA	28632393	Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP7	2017-02-09	2017-08-23	Hsu, H.C.,Tong, S.,Zhou, Y.,Elmes, M.W.,Yan, S.,Kaczocha, M.,Deutsch, D.G.,Rizzo, R.C.,Ojima, I.,Li, H.	The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites.	Biochemistry	2017	56	3454	3462
5VXM		2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD	2017-05-23	2017-08-30	Barta, M.L.,Lovell, S.,Battaile, K.P.,Picking, W.D.,Picking, W.L.	2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD	To Be Published	0	0	0	0
5VXL		2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3	2017-05-23	2017-08-30	Barta, M.L.,Lovell, S.,Battaile, K.P.,Picking, W.D.,Picking, W.L.	2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3	To Be Published	0	0	0	0
5VXK		2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2	2017-05-23	2017-08-30	Barta, M.L.,Lovell, S.,Battaile, K.P.,Picking, W.D.,Picking, W.L.	2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2	To Be Published	0	0	0	0
5VXJ		2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3	2017-05-23	2017-08-30	Barta, M.L.,Lovell, S.,Battaile, K.P.,Picking, W.D.,Picking, W.L.	2.50 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-E3	To Be Published	0	0	0	0
5VME	28758875	Crystal structure of human IgG1 Fc K248E, T437R mutant	2017-04-27	2017-08-30	Zhang, D.,Armstrong, A.A.,Tam, S.H.,McCarthy, S.G.,Luo, J.,Gilliland, G.L.,Chiu, M.L.	Functional optimization of agonistic antibodies to OX40 receptor with novel Fc mutations to promote antibody multimerization.	MAbs	2017	9	1129	1142
5VPA	28981703	Transcription factor FosB/JunD bZIP domain	2017-05-04	2017-09-06	Yin, Z.,Machius, M.,Nestler, E.J.,Rudenko, G.	Activator Protein-1: redox switch controlling structure and DNA-binding.	Nucleic Acids Res.	2017	45	11425	11436
5W5M		Crystal structure of human IgG4-Sigma1 Fc fragment	2017-06-15	2017-09-13	Tam, S.H.,McCarthy, S.G.,Armstrong, A.A.,Somani, S.,Wu, S.-J.,Liu, X.,Gervais, A.,Ernst, R.,Saro, D.,Decker, R.,Luo, J.,Gilliland, G.L.,Chiu, M.L.,Scallon, B.J.	Functional, Biophysical, and Structural Characterization of Human IgG1 and IgG4 Fc Variants with Ablated Immune Functionality	Antibodies	2017	0	0	0
5W5L		Crystal structure of human IgG1-Sigma Fc fragment	2017-06-15	2017-09-13	Tam, S.H.,McCarthy, S.G.,Armstrong, A.A.,Somani, S.,Wu, S.-J.,Liu, X.,Gervais, A.,Ernst, R.,Saro, D.,Decker, R.,Luo, J.,Gilliland, G.L.,Chiu, M.L.,Scallon, B.J.	Functional, Biophysical, and Structural Characterization of Human IgG1 and IgG4 Fc Variants with Ablated Immune Functionality	Antibodies	2017	0	0	0
5WBM	28853885	Structure of human Ketohexokinase complexed with hits from fragment screening	2017-06-29	2017-09-13	Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V.	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).	J. Med. Chem.	2017	60	7835	7849
5WBO	28853885	Structure of human Ketohexokinase complexed with hits from fragment screening	2017-06-29	2017-09-13	Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V.	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).	J. Med. Chem.	2017	60	7835	7849
5WBP	28853885	Structure of human Ketohexokinase complexed with hits from fragment screening	2017-06-29	2017-09-13	Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V.	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).	J. Med. Chem.	2017	60	7835	7849
5WBQ	28853885	Structure of human Ketohexokinase complexed with hits from fragment screening	2017-06-29	2017-09-13	Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V.	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).	J. Med. Chem.	2017	60	7835	7849
5WBR	28853885	Structure of human Ketohexokinase complexed with hits from fragment screening	2017-06-29	2017-09-13	Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V.	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).	J. Med. Chem.	2017	60	7835	7849
5WBZ	28853885	Structure of human Ketohexokinase complexed with hits from fragment screening	2017-06-29	2017-09-13	Huard, K.,Ahn, K.,Amor, P.,Beebe, D.A.,Borzilleri, K.A.,Chrunyk, B.A.,Coffey, S.B.,Cong, Y.,Conn, E.L.,Culp, J.S.,Dowling, M.S.,Gorgoglione, M.F.,Gutierrez, J.A.,Knafels, J.D.,Lachapelle, E.A.,Pandit, J.,Parris, K.D.,Perez, S.,Pfefferkorn, J.A.,Price, D.A.,Raymer, B.,Ross, T.T.,Shavnya, A.,Smith, A.C.,Subashi, T.A.,Tesz, G.J.,Thuma, B.A.,Tu, M.,Weaver, J.D.,Weng, Y.,Withka, J.M.,Xing, G.,Magee, T.V.	Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).	J. Med. Chem.	2017	60	7835	7849
5UE4	28860188	proMMP-9desFnII complexed to JNJ0966 INHIBITOR	2016-12-29	2017-09-13	Scannevin, R.H.,Alexander, R.,Haarlander, T.M.,Burke, S.L.,Singer, M.,Huo, C.,Zhang, Y.M.,Maguire, D.,Spurlino, J.,Deckman, I.,Carroll, K.I.,Lewandowski, F.,Devine, E.,Dzordzorme, K.,Tounge, B.,Milligan, C.,Bayoumy, S.,Williams, R.,Schalk-Hihi, C.,Leonard, K.,Jackson, P.,Todd, M.,Kuo, L.C.,Rhodes, K.J.	Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation.	J. Biol. Chem.	2017	292	17963	17974
5UBX	28898162	Crystal structure of a mutant mIgG2b Fc heterodimer in complex with Protein A peptide analog Z34C	2016-12-21	2017-09-20	Zwolak, A.,Armstrong, A.A.,Tam, S.H.,Pardinas, J.R.,Goulet, D.R.,Zheng, S.,Brosnan, K.,Emmell, E.,Luo, J.,Gilliland, G.L.,Chiu, M.L.	Modulation of protein A binding allows single-step purification of mouse bispecific antibodies that retain FcRn binding.	MAbs	2017	9	1306	1316
5VDQ	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with 2',5'-GpAp	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDR	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdIMP	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDP	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with 2',3'-cGAMP	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDO	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDV	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F3	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDU	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F2	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDT	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cGAMP	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDS	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdUMP	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VDW	28940468	Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F1	2017-04-03	2017-09-27	Hall, J.,Ralph, E.C.,Shanker, S.,Wang, H.,Byrnes, L.J.,Horst, R.,Wong, J.,Brault, A.,Dumlao, D.,Smith, J.F.,Dakin, L.A.,Schmitt, D.C.,Trujillo, J.,Vincent, F.,Griffor, M.,Aulabaugh, A.E.	The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.	Protein Sci.	2017	26	2367	2380
5VMP	28835804	Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714	2017-04-28	2017-09-27	Chen, Y.K.,Bonaldi, T.,Cuomo, A.,Del Rosario, J.R.,Hosfield, D.J.,Kanouni, T.,Kao, S.C.,Lai, C.,Lobo, N.A.,Matuszkiewicz, J.,McGeehan, A.,O'Connell, S.M.,Shi, L.,Stafford, J.A.,Stansfield, R.K.,Veal, J.M.,Weiss, M.S.,Yuen, N.Y.,Wallace, M.B.	Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models.	ACS Med Chem Lett	2017	8	869	874
5V8O	28934246	Discovery of a high affinity inhibitor of cGAS	2017-03-22	2017-09-27	Hall, J.,Brault, A.,Vincent, F.,Weng, S.,Wang, H.,Dumlao, D.,Aulabaugh, A.,Aivazian, D.,Castro, D.,Chen, M.,Culp, J.,Dower, K.,Gardner, J.,Hawrylik, S.,Golenbock, D.,Hepworth, D.,Horn, M.,Jones, L.,Jones, P.,Latz, E.,Li, J.,Lin, L.L.,Lin, W.,Lin, D.,Lovering, F.,Niljanskul, N.,Nistler, R.,Pierce, B.,Plotnikova, O.,Schmitt, D.,Shanker, S.,Smith, J.,Snyder, W.,Subashi, T.,Trujillo, J.,Tyminski, E.,Wang, G.,Wong, J.,Lefker, B.,Dakin, L.,Leach, K.	Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.	PLoS ONE	2017	12	0	0
5KJ2	28953875	The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer	2016-06-17	2017-09-27	Lasko, L.M.,Jakob, C.G.,Edalji, R.P.,Qiu, W.,Montgomery, D.,Digiammarino, E.L.,Hansen, T.M.,Risi, R.M.,Frey, R.,Manaves, V.,Shaw, B.,Algire, M.,Hessler, P.,Lam, L.T.,Uziel, T.,Faivre, E.,Ferguson, D.,Buchanan, F.G.,Martin, R.L.,Torrent, M.,Chiang, G.G.,Karukurichi, K.,Langston, J.W.,Weinert, B.T.,Choudhary, C.,de Vries, P.,Van Drie, J.H.,McElligott, D.,Kesicki, E.,Marmorstein, R.,Sun, C.,Cole, P.A.,Rosenberg, S.H.,Michaelides, M.R.,Lai, A.,Bromberg, K.D.	Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.	Nature	2017	550	128	132
6B1E	30815539	The structure of DPP4 in complex with Vildagliptin	2017-09-18	2017-09-27	Berger, J.P.,SinhaRoy, R.,Pocai, A.,Kelly, T.M.,Scapin, G.,Gao, Y.D.,Pryor, K.A.D.,Wu, J.K.,Eiermann, G.J.,Xu, S.S.,Zhang, X.,Tatosian, D.A.,Weber, A.E.,Thornberry, N.A.,Carr, R.D.	A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.	Endocrinol Diabetes Metab	2018	1	0	0
6B1O	30815539	The structure of DPP4 in complex with Vildagliptin Analog	2017-09-18	2017-09-27	Berger, J.P.,SinhaRoy, R.,Pocai, A.,Kelly, T.M.,Scapin, G.,Gao, Y.D.,Pryor, K.A.D.,Wu, J.K.,Eiermann, G.J.,Xu, S.S.,Zhang, X.,Tatosian, D.A.,Weber, A.E.,Thornberry, N.A.,Carr, R.D.	A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice.	Endocrinol Diabetes Metab	2018	1	0	0
5WFJ	28927786	THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR	2017-07-12	2017-10-04	Kempson, J.,Ovalle, D.,Guo, J.,Wrobleski, S.T.,Lin, S.,Spergel, S.H.,Duan, J.J.,Jiang, B.,Lu, Z.,Das, J.,Yang, B.V.,Hynes, J.,Wu, H.,Tokarski, J.,Sack, J.S.,Khan, J.,Schieven, G.,Blatt, Y.,Chaudhry, C.,Salter-Cid, L.M.,Fura, A.,Barrish, J.C.,Carter, P.H.,Pitts, W.J.	Discovery of highly potent, selective, covalent inhibitors of JAK3.	Bioorg. Med. Chem. Lett.	2017	27	4622	4625
5UWD	28965727	Crystal structure of EGFR kinase domain (L858R, T790M, V948R) in complex with the covalent inhibitor CO-1686	2017-02-21	2017-10-18	Niessen, S.,Dix, M.M.,Barbas, S.,Potter, Z.E.,Lu, S.,Brodsky, O.,Planken, S.,Behenna, D.,Almaden, C.,Gajiwala, K.S.,Ryan, K.,Ferre, R.,Lazear, M.R.,Hayward, M.M.,Kath, J.C.,Cravatt, B.F.	Proteome-wide Map of Targets of T790M-EGFR-Directed Covalent Inhibitors.	Cell Chem Biol	2017	24	1388	2147483647
5V8V	28985999	Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol	2017-03-22	2017-10-18	Lawhorn, B.G.,Tran, T.,Hong, V.S.,Morgan, L.A.,Le, B.T.,Harpel, M.R.,Jolivette, L.,Diaz, E.,Schwartz, B.,Gross, J.W.,Tomaszek, T.,Semus, S.,Concha, N.,Smallwood, A.,Holt, D.A.,Kallander, L.S.	Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.	Bioorg. Med. Chem. Lett.	2017	27	4838	4843
5VPM	28985999	Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol	2017-05-05	2017-10-18	Lawhorn, B.G.,Tran, T.,Hong, V.S.,Morgan, L.A.,Le, B.T.,Harpel, M.R.,Jolivette, L.,Diaz, E.,Schwartz, B.,Gross, J.W.,Tomaszek, T.,Semus, S.,Concha, N.,Smallwood, A.,Holt, D.A.,Kallander, L.S.	Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.	Bioorg. Med. Chem. Lett.	2017	27	4838	4843
5VRP	28985999	Crystal Structure of Human Renin in Complex with a biphenylpipderidinylcarbinol	2017-05-11	2017-10-18	Lawhorn, B.G.,Tran, T.,Hong, V.S.,Morgan, L.A.,Le, B.T.,Harpel, M.R.,Jolivette, L.,Diaz, E.,Schwartz, B.,Gross, J.W.,Tomaszek, T.,Semus, S.,Concha, N.,Smallwood, A.,Holt, D.A.,Kallander, L.S.	Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition.	Bioorg. Med. Chem. Lett.	2017	27	4838	4843
5W38	29031045	1.80A resolution structure of human IgG3 Fc (N392K)	2017-06-07	2017-10-18	Shah, I.S.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Tolbert, T.J.	Structural characterization of the Man5 glycoform of human IgG3 Fc.	Mol. Immunol.	2017	92	28	37
5WA8	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Ala phosphoramidate substrate complex	2017-06-26	2017-10-18	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5WA9	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Ala phosphoramidate substrate complex	2017-06-26	2017-10-18	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
6B42	28968488	Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) 2'-deoxy-AMP complex at 1.13A resolution	2017-09-25	2017-10-18	Maize, K.M.,Shah, R.,Strom, A.,Kumarapperuma, S.,Zhou, A.,Wagner, C.R.,Finzel, B.C.	A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.	Mol. Pharm.	2017	14	3987	3997
5H31		Structural basis for dimerization of the death effector domains of Caspase-8	2016-10-19	2017-10-25	Shen, C.,Pei, J.,Guo, X.,Zhou, L.,Li, Q.,Quan, J.	Structural basis for dimerization of the death effector domains of Caspase-8	To Be Published	0	0	0	0
5KWH		Crystal structure of CK2	2016-07-18	2017-10-25	Ferguson, A.D.	Crystal structure of CK2	To Be Published	0	0	0	0
6B0Z	29057061	IDH1 R132H mutant in complex with IDH305	2017-09-15	2017-11-08	Cho, Y.S.,Levell, J.R.,Liu, G.,Caferro, T.,Sutton, J.,Shafer, C.M.,Costales, A.,Manning, J.R.,Zhao, Q.,Sendzik, M.,Shultz, M.,Chenail, G.,Dooley, J.,Villalba, B.,Farsidjani, A.,Chen, J.,Kulathila, R.,Xie, X.,Dodd, S.,Gould, T.,Liang, G.,Heimbach, T.,Slocum, K.,Firestone, B.,Pu, M.,Pagliarini, R.,Growney, J.D.	Discovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.	ACS Med Chem Lett	2017	8	1116	1121
5KU8		Crystal structure of CK2	2016-07-13	2017-11-08	Ferguson, A.D.	Crystal structure of CK2	Not Published	0	0	0	0
6BFD	29088532	BACE crystal structure with hydroxy pyrrolidine inhibitor	2017-10-26	2017-11-15	Bueno, A.B.,Agejas, J.,Broughton, H.,Dally, R.,Durham, T.B.,Espinosa, J.F.,Gonzalez, R.,Hahn, P.J.,Marcos, A.,Rodriguez, R.,Sanz, G.,Soriano, J.F.,Timm, D.,Vidal, P.,Yang, H.C.,McCarthy, J.R.	Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.	J. Med. Chem.	2017	60	9807	9820
6BFW	29088532	BACE crystal structure with hydroxy morpholine inhibitor	2017-10-27	2017-11-15	Bueno, A.B.,Agejas, J.,Broughton, H.,Dally, R.,Durham, T.B.,Espinosa, J.F.,Gonzalez, R.,Hahn, P.J.,Marcos, A.,Rodriguez, R.,Sanz, G.,Soriano, J.F.,Timm, D.,Vidal, P.,Yang, H.C.,McCarthy, J.R.	Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.	J. Med. Chem.	2017	60	9807	9820
5T1H		Crystal structure of CK2	2016-08-19	2017-11-22	Feguson, A.D.	Crystal structure of CK2	To Be Published	0	0	0	0
6B96	29113762	Crystal Structure of PDE2 in complex with compound 16	2017-10-10	2017-11-22	Forster, A.B.,Abeywickrema, P.,Bunda, J.,Cox, C.D.,Cabalu, T.D.,Egbertson, M.,Fay, J.,Getty, K.,Hall, D.,Kornienko, M.,Lu, J.,Parthasarathy, G.,Reid, J.,Sharma, S.,Shipe, W.D.,Smith, S.M.,Soisson, S.,Stachel, S.J.,Su, H.P.,Wang, D.,Berger, R.	The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.	Bioorg. Med. Chem. Lett.	2017	27	5167	5171
6B97	29113762	Crystal structure of PDE2 in complex with complex 9	2017-10-10	2017-11-22	Forster, A.B.,Abeywickrema, P.,Bunda, J.,Cox, C.D.,Cabalu, T.D.,Egbertson, M.,Fay, J.,Getty, K.,Hall, D.,Kornienko, M.,Lu, J.,Parthasarathy, G.,Reid, J.,Sharma, S.,Shipe, W.D.,Smith, S.M.,Soisson, S.,Stachel, S.J.,Su, H.P.,Wang, D.,Berger, R.	The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.	Bioorg. Med. Chem. Lett.	2017	27	5167	5171
6B98	29113762	PDE2 in complex with compound 1	2017-10-10	2017-11-22	Forster, A.B.,Abeywickrema, P.,Bunda, J.,Cox, C.D.,Cabalu, T.D.,Egbertson, M.,Fay, J.,Getty, K.,Hall, D.,Kornienko, M.,Lu, J.,Parthasarathy, G.,Reid, J.,Sharma, S.,Shipe, W.D.,Smith, S.M.,Soisson, S.,Stachel, S.J.,Su, H.P.,Wang, D.,Berger, R.	The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.	Bioorg. Med. Chem. Lett.	2017	27	5167	5171
5K7I	29172502	IRAK4 in complex with AZ3864	2016-05-26	2017-12-06	Scott, J.S.,Degorce, S.L.,Anjum, R.,Culshaw, J.,Davies, R.D.M.,Davies, N.L.,Dillman, K.S.,Dowling, J.E.,Drew, L.,Ferguson, A.D.,Groombridge, S.D.,Halsall, C.T.,Hudson, J.A.,Lamont, S.,Lindsay, N.A.,Marden, S.K.,Mayo, M.F.,Pease, J.E.,Perkins, D.R.,Pink, J.H.,Robb, G.R.,Rosen, A.,Shen, M.,McWhirter, C.,Wu, D.	Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.	J. Med. Chem.	2017	60	10071	10091
5K7G	29172502	IRAK4 in complex with AZ3862	2016-05-26	2017-12-06	Scott, J.S.,Degorce, S.L.,Anjum, R.,Culshaw, J.,Davies, R.D.M.,Davies, N.L.,Dillman, K.S.,Dowling, J.E.,Drew, L.,Ferguson, A.D.,Groombridge, S.D.,Halsall, C.T.,Hudson, J.A.,Lamont, S.,Lindsay, N.A.,Marden, S.K.,Mayo, M.F.,Pease, J.E.,Perkins, D.R.,Pink, J.H.,Robb, G.R.,Rosen, A.,Shen, M.,McWhirter, C.,Wu, D.	Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.	J. Med. Chem.	2017	60	10071	10091
5K76	29172502	IRAK4 in complex with Compound 28	2016-05-25	2017-12-06	Scott, J.S.,Degorce, S.L.,Anjum, R.,Culshaw, J.,Davies, R.D.M.,Davies, N.L.,Dillman, K.S.,Dowling, J.E.,Drew, L.,Ferguson, A.D.,Groombridge, S.D.,Halsall, C.T.,Hudson, J.A.,Lamont, S.,Lindsay, N.A.,Marden, S.K.,Mayo, M.F.,Pease, J.E.,Perkins, D.R.,Pink, J.H.,Robb, G.R.,Rosen, A.,Shen, M.,McWhirter, C.,Wu, D.	Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.	J. Med. Chem.	2017	60	10071	10091
5K75	29172502	IRAK4 in complex with Compound 1	2016-05-25	2017-12-06	Scott, J.S.,Degorce, S.L.,Anjum, R.,Culshaw, J.,Davies, R.D.M.,Davies, N.L.,Dillman, K.S.,Dowling, J.E.,Drew, L.,Ferguson, A.D.,Groombridge, S.D.,Halsall, C.T.,Hudson, J.A.,Lamont, S.,Lindsay, N.A.,Marden, S.K.,Mayo, M.F.,Pease, J.E.,Perkins, D.R.,Pink, J.H.,Robb, G.R.,Rosen, A.,Shen, M.,McWhirter, C.,Wu, D.	Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.	J. Med. Chem.	2017	60	10071	10091
5K72	29172502	IRAK4 in complex with Compound 21	2016-05-25	2017-12-06	Scott, J.S.,Degorce, S.L.,Anjum, R.,Culshaw, J.,Davies, R.D.M.,Davies, N.L.,Dillman, K.S.,Dowling, J.E.,Drew, L.,Ferguson, A.D.,Groombridge, S.D.,Halsall, C.T.,Hudson, J.A.,Lamont, S.,Lindsay, N.A.,Marden, S.K.,Mayo, M.F.,Pease, J.E.,Perkins, D.R.,Pink, J.H.,Robb, G.R.,Rosen, A.,Shen, M.,McWhirter, C.,Wu, D.	Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.	J. Med. Chem.	2017	60	10071	10091
5UPH	29199275	Lipids bound lysosomal integral membrane protein 2	2017-02-03	2017-12-13	Conrad, K.S.,Cheng, T.W.,Ysselstein, D.,Heybrock, S.,Hoth, L.R.,Chrunyk, B.A.,Am Ende, C.W.,Krainc, D.,Schwake, M.,Saftig, P.,Liu, S.,Qiu, X.,Ehlers, M.D.	Lysosomal integral membrane protein-2 as a phospholipid receptor revealed by biophysical and cellular studies.	Nat Commun	2017	8	1908	1908
6BN5	29089257	Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor JLR-2	2017-11-16	2017-12-13	LaRochelle, J.R.,Fodor, M.,Ellegast, J.M.,Liu, X.,Vemulapalli, V.,Mohseni, M.,Stams, T.,Buhrlage, S.J.,Stegmaier, K.,LaMarche, M.J.,Acker, M.G.,Blacklow, S.C.	Identification of an allosteric benzothiazolopyrimidone inhibitor of the oncogenic protein tyrosine phosphatase SHP2.	Bioorg. Med. Chem.	2017	25	6479	6485
5WEJ	29227928	1.95 A resolution structure of Norovirus 3CL protease in complex with a dipeptidyl oxazolidinone-based inhibitor	2017-07-10	2017-12-13	Damalanka, V.C.,Kim, Y.,Galasiti Kankanamalage, A.C.,Rathnayake, A.D.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Nguyen, H.N.,Lushington, G.H.,Chang, K.O.,Groutas, W.C.	Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.	Eur J Med Chem	2017	143	881	890
5WK2	29264403	CRYSTAL STRUCTURE OF ANTI-CCL17 ANTIBODY M116	2017-07-24	2017-12-20	Teplyakov, A.,Obmolova, G.,Gilliland, G.L.	Structural insights into chemokine CCL17 recognition by antibody M116.	Biochem Biophys Rep	2018	13	27	31
6BN6	29233651	IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS	2017-11-16	2017-12-20	Gong, H.,Weinstein, D.S.,Lu, Z.,Duan, J.J.,Stachura, S.,Haque, L.,Karmakar, A.,Hemagiri, H.,Raut, D.K.,Gupta, A.K.,Khan, J.,Camac, D.,Sack, J.S.,Pudzianowski, A.,Wu, D.R.,Yarde, M.,Shen, D.R.,Borowski, V.,Xie, J.H.,Sun, H.,D'Arienzo, C.,Dabros, M.,Galella, M.A.,Wang, F.,Weigelt, C.A.,Zhao, Q.,Foster, W.,Somerville, J.E.,Salter-Cid, L.M.,Barrish, J.C.,Carter, P.H.,Dhar, T.G.M.	Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.	Bioorg. Med. Chem. Lett.	2018	28	85	93
5W4R	29079472	Structure of RORgt bound to a tertiary alcohol	2017-06-12	2017-12-27	Barbay, J.K.,Cummings, M.D.,Abad, M.,Castro, G.,Kreutter, K.D.,Kummer, D.A.,Maharoof, U.,Milligan, C.,Nishimura, R.,Pierce, J.,Schalk-Hihi, C.,Spurlino, J.,Tanis, V.M.,Urbanski, M.,Venkatesan, H.,Wang, A.,Woods, C.,Wolin, R.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K.	6-Substituted quinolines as ROR gamma t inverse agonists.	Bioorg. Med. Chem. Lett.	2017	27	5277	5283
5WHR	29111717	Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate.	2017-07-18	2017-12-27	Crosignani, S.,Bingham, P.,Bottemanne, P.,Cannelle, H.,Cauwenberghs, S.,Cordonnier, M.,Dalvie, D.,Deroose, F.,Feng, J.L.,Gomes, B.,Greasley, S.,Kaiser, S.E.,Kraus, M.,Negrerie, M.,Maegley, K.,Miller, N.,Murray, B.W.,Schneider, M.,Soloweij, J.,Stewart, A.E.,Tumang, J.,Torti, V.R.,Van Den Eynde, B.,Wythes, M.	Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.	J. Med. Chem.	2017	60	9617	9629
6AX1	29148769	Structure of human monoacylglycerol lipase bound to a covalent inhibitor	2017-09-06	2017-12-27	Butler, C.R.,Beck, E.M.,Harris, A.,Huang, Z.,McAllister, L.A.,Am Ende, C.W.,Fennell, K.,Foley, T.L.,Fonseca, K.,Hawrylik, S.J.,Johnson, D.S.,Knafels, J.D.,Mente, S.,Noell, G.S.,Pandit, J.,Phillips, T.B.,Piro, J.R.,Rogers, B.N.,Samad, T.A.,Wang, J.,Wan, S.,Brodney, M.A.	Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase.	J. Med. Chem.	2017	60	9860	9873
4W2R	29211475	Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one	2017-09-25	2017-12-27	Kung, P.P.,Bingham, P.,Brooun, A.,Collins, M.,Deng, Y.L.,Dinh, D.,Fan, C.,Gajiwala, K.S.,Grantner, R.,Gukasyan, H.J.,Hu, W.,Huang, B.,Kania, R.,Kephart, S.E.,Krivacic, C.,Kumpf, R.A.,Khamphavong, P.,Kraus, M.,Liu, W.,Maegley, K.A.,Nguyen, L.,Ren, S.,Richter, D.,Rollins, R.A.,Sach, N.,Sharma, S.,Sherrill, J.,Spangler, J.,Stewart, A.E.,Sutton, S.,Uryu, S.,Verhelle, D.,Wang, H.,Wang, S.,Wythes, M.,Xin, S.,Yamazaki, S.,Zhu, H.,Zhu, J.,Zehnder, L.,Edwards, M.	Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).	J. Med. Chem.	2018	61	650	665
6B3E	29266803	Crystal structure of human CDK12/CyclinK in complex with an inhibitor	2017-09-21	2017-12-27	Johannes, J.W.,Denz, C.R.,Su, N.,Wu, A.,Impastato, A.C.,Mlynarski, S.,Varnes, J.G.,Prince, D.B.,Cidado, J.,Gao, N.,Haddrick, M.,Jones, N.H.,Li, S.,Li, X.,Liu, Y.,Nguyen, T.B.,O'Connell, N.,Rivers, E.,Robbins, D.W.,Tomlinson, R.,Yao, T.,Zhu, X.,Ferguson, A.D.,Lamb, M.L.,Manchester, J.I.,Guichard, S.	Structure-Based Design of Selective Noncovalent CDK12 Inhibitors.	ChemMedChem	2018	13	231	235
6B3W	29211475	Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one	2017-09-25	2017-12-27	Kung, P.P.,Bingham, P.,Brooun, A.,Collins, M.,Deng, Y.L.,Dinh, D.,Fan, C.,Gajiwala, K.S.,Grantner, R.,Gukasyan, H.J.,Hu, W.,Huang, B.,Kania, R.,Kephart, S.E.,Krivacic, C.,Kumpf, R.A.,Khamphavong, P.,Kraus, M.,Liu, W.,Maegley, K.A.,Nguyen, L.,Ren, S.,Richter, D.,Rollins, R.A.,Sach, N.,Sharma, S.,Sherrill, J.,Spangler, J.,Stewart, A.E.,Sutton, S.,Uryu, S.,Verhelle, D.,Wang, H.,Wang, S.,Wythes, M.,Xin, S.,Yamazaki, S.,Zhu, H.,Zhu, J.,Zehnder, L.,Edwards, M.	Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).	J. Med. Chem.	2018	61	650	665
6B36	29259750	Crystal Structure of HIV Protease complexed with (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide	2017-09-21	2018-01-03	Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.	Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.	ACS Med Chem Lett	2017	8	1292	1297
6B38	29259750	Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide	2017-09-21	2018-01-03	Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.	Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.	ACS Med Chem Lett	2017	8	1292	1297
6B3C	29259750	Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide	2017-09-21	2018-01-03	Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.	Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.	ACS Med Chem Lett	2017	8	1292	1297
6B3F	29259750	Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide	2017-09-21	2018-01-03	Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.	Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.	ACS Med Chem Lett	2017	8	1292	1297
6B3G	29259750	Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide	2017-09-21	2018-01-03	Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.	Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.	ACS Med Chem Lett	2017	8	1292	1297
6B3H	29259750	Crystal Structure of HIV Protease complexed with N-(2-(2-((6R,9S)-2,2-dioxido-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl)-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide	2017-09-21	2018-01-03	Bungard, C.J.,Williams, P.D.,Schulz, J.,Wiscount, C.M.,Holloway, M.K.,Loughran, H.M.,Manikowski, J.J.,Su, H.P.,Bennett, D.J.,Chang, L.,Chu, X.J.,Crespo, A.,Dwyer, M.P.,Keertikar, K.,Morriello, G.J.,Stamford, A.W.,Waddell, S.T.,Zhong, B.,Hu, B.,Ji, T.,Diamond, T.L.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Min, X.,Morris, W.,Ballard, J.E.,Miller, M.D.,McCauley, J.A.	Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.	ACS Med Chem Lett	2017	8	1292	1297
5UE0	29868501	1.90 A resolution structure of CT622 C-terminal domain from Chlamydia trachomatis	2016-12-29	2018-01-10	Cosse, M.M.,Barta, M.L.,Fisher, D.J.,Oesterlin, L.K.,Niragire, B.,Perrinet, S.,Millot, G.A.,Hefty, P.S.,Subtil, A.	The Loss of Expression of a Single Type 3 Effector (CT622) Strongly ReducesChlamydia trachomatisInfectivity and Growth.	Front Cell Infect Microbiol	2018	8	145	145
5WI0	29287958	Crystal structure of human NAMPT with fragment 2: 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one	2017-07-18	2018-01-10	Korepanova, A.,Longenecker, K.L.,Pratt, S.D.,Panchal, S.C.,Clark, R.F.,Lake, M.,Gopalakrishnan, S.M.,Raich, D.,Sun, C.,Petros, A.M.	Fragment-based discovery of a potent NAMPT inhibitor.	Bioorg. Med. Chem. Lett.	2018	28	437	440
6BMY	29304282	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP844	2017-11-15	2018-01-17	Fodor, M.,Price, E.,Wang, P.,Lu, H.,Argintaru, A.,Chen, Z.,Glick, M.,Hao, H.X.,Kato, M.,Koenig, R.,LaRochelle, J.R.,Liu, G.,McNeill, E.,Majumdar, D.,Nishiguchi, G.A.,Perez, L.B.,Paris, G.,Quinn, C.M.,Ramsey, T.,Sendzik, M.,Shultz, M.D.,Williams, S.L.,Stams, T.,Blacklow, S.C.,Acker, M.G.,LaMarche, M.J.	Dual Allosteric Inhibition of SHP2 Phosphatase.	ACS Chem. Biol.	2018	13	647	656
6BMX	29304282	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP844	2017-11-15	2018-01-17	Fodor, M.,Price, E.,Wang, P.,Lu, H.,Argintaru, A.,Chen, Z.,Glick, M.,Hao, H.X.,Kato, M.,Koenig, R.,LaRochelle, J.R.,Liu, G.,McNeill, E.,Majumdar, D.,Nishiguchi, G.A.,Perez, L.B.,Paris, G.,Quinn, C.M.,Ramsey, T.,Sendzik, M.,Shultz, M.D.,Williams, S.L.,Stams, T.,Blacklow, S.C.,Acker, M.G.,LaMarche, M.J.	Dual Allosteric Inhibition of SHP2 Phosphatase.	ACS Chem. Biol.	2018	13	647	656
6BMU	29304282	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP244	2017-11-15	2018-01-17	Fodor, M.,Price, E.,Wang, P.,Lu, H.,Argintaru, A.,Chen, Z.,Glick, M.,Hao, H.X.,Kato, M.,Koenig, R.,LaRochelle, J.R.,Liu, G.,McNeill, E.,Majumdar, D.,Nishiguchi, G.A.,Perez, L.B.,Paris, G.,Quinn, C.M.,Ramsey, T.,Sendzik, M.,Shultz, M.D.,Williams, S.L.,Stams, T.,Blacklow, S.C.,Acker, M.G.,LaMarche, M.J.	Dual Allosteric Inhibition of SHP2 Phosphatase.	ACS Chem. Biol.	2018	13	647	656
6BMW	29304282	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP504	2017-11-15	2018-01-17	Fodor, M.,Price, E.,Wang, P.,Lu, H.,Argintaru, A.,Chen, Z.,Glick, M.,Hao, H.X.,Kato, M.,Koenig, R.,LaRochelle, J.R.,Liu, G.,McNeill, E.,Majumdar, D.,Nishiguchi, G.A.,Perez, L.B.,Paris, G.,Quinn, C.M.,Ramsey, T.,Sendzik, M.,Shultz, M.D.,Williams, S.L.,Stams, T.,Blacklow, S.C.,Acker, M.G.,LaMarche, M.J.	Dual Allosteric Inhibition of SHP2 Phosphatase.	ACS Chem. Biol.	2018	13	647	656
6BMV	29304282	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP504	2017-11-15	2018-01-17	Fodor, M.,Price, E.,Wang, P.,Lu, H.,Argintaru, A.,Chen, Z.,Glick, M.,Hao, H.X.,Kato, M.,Koenig, R.,LaRochelle, J.R.,Liu, G.,McNeill, E.,Majumdar, D.,Nishiguchi, G.A.,Perez, L.B.,Paris, G.,Quinn, C.M.,Ramsey, T.,Sendzik, M.,Shultz, M.D.,Williams, S.L.,Stams, T.,Blacklow, S.C.,Acker, M.G.,LaMarche, M.J.	Dual Allosteric Inhibition of SHP2 Phosphatase.	ACS Chem. Biol.	2018	13	647	656
6BMR	29304282	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244	2017-11-15	2018-01-17	Fodor, M.,Price, E.,Wang, P.,Lu, H.,Argintaru, A.,Chen, Z.,Glick, M.,Hao, H.X.,Kato, M.,Koenig, R.,LaRochelle, J.R.,Liu, G.,McNeill, E.,Majumdar, D.,Nishiguchi, G.A.,Perez, L.B.,Paris, G.,Quinn, C.M.,Ramsey, T.,Sendzik, M.,Shultz, M.D.,Williams, S.L.,Stams, T.,Blacklow, S.C.,Acker, M.G.,LaMarche, M.J.	Dual Allosteric Inhibition of SHP2 Phosphatase.	ACS Chem. Biol.	2018	13	647	656
6BBV	29298069	Crystal Structure of JAK2 in complex with compound 25	2017-10-19	2018-01-17	Vazquez, M.L.,Kaila, N.,Strohbach, J.W.,Trzupek, J.D.,Brown, M.F.,Flanagan, M.E.,Mitton-Fry, M.J.,Johnson, T.A.,TenBrink, R.E.,Arnold, E.P.,Basak, A.,Heasley, S.E.,Kwon, S.,Langille, J.,Parikh, M.D.,Griffin, S.H.,Casavant, J.M.,Duclos, B.A.,Fenwick, A.E.,Harris, T.M.,Han, S.,Caspers, N.,Dowty, M.E.,Yang, X.,Banker, M.E.,Hegen, M.,Symanowicz, P.T.,Li, L.,Wang, L.,Lin, T.H.,Jussif, J.,Clark, J.D.,Telliez, J.B.,Robinson, R.P.,Unwalla, R.	Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.	J. Med. Chem.	2018	61	1130	1152
5VIL	29348070	Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 6)	2017-04-17	2018-01-17	Lovering, F.,Morgan, P.,Allais, C.,Aulabaugh, A.,Brodfuehrer, J.,Chang, J.,Coe, J.,Ding, W.,Dowty, H.,Fleming, M.,Frisbie, R.,Guzova, J.,Hepworth, D.,Jasti, J.,Kortum, S.,Kurumbail, R.,Mohan, S.,Papaioannou, N.,Strohbach, J.W.,Vincent, F.,Lee, K.,Zapf, C.W.	Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.	Eur J Med Chem	2017	145	606	621
5VIO	29348070	Crystal structure of ASK1 kinase domain with a potent inhibitor (analog 13)	2017-04-17	2018-01-17	Lovering, F.,Morgan, P.,Allais, C.,Aulabaugh, A.,Brodfuehrer, J.,Chang, J.,Coe, J.,Ding, W.,Dowty, H.,Fleming, M.,Frisbie, R.,Guzova, J.,Hepworth, D.,Jasti, J.,Kortum, S.,Kurumbail, R.,Mohan, S.,Papaioannou, N.,Strohbach, J.W.,Vincent, F.,Lee, K.,Zapf, C.W.	Rational approach to highly potent and selective apoptosis signal-regulating kinase 1 (ASK1) inhibitors.	Eur J Med Chem	2017	145	606	621
6BBU	29298069	Crystal Structure of JAK1 in complex with compound 25	2017-10-19	2018-01-17	Vazquez, M.L.,Kaila, N.,Strohbach, J.W.,Trzupek, J.D.,Brown, M.F.,Flanagan, M.E.,Mitton-Fry, M.J.,Johnson, T.A.,TenBrink, R.E.,Arnold, E.P.,Basak, A.,Heasley, S.E.,Kwon, S.,Langille, J.,Parikh, M.D.,Griffin, S.H.,Casavant, J.M.,Duclos, B.A.,Fenwick, A.E.,Harris, T.M.,Han, S.,Caspers, N.,Dowty, M.E.,Yang, X.,Banker, M.E.,Hegen, M.,Symanowicz, P.T.,Li, L.,Wang, L.,Lin, T.H.,Jussif, J.,Clark, J.D.,Telliez, J.B.,Robinson, R.P.,Unwalla, R.	Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.	J. Med. Chem.	2018	61	1130	1152
5VHB	29314498	Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor	2017-04-12	2018-01-31	Judge, R.A.,Vasudevan, A.,Scott, V.E.,Simler, G.H.,Pratt, S.D.,Namovic, M.T.,Putman, C.B.,Aguirre, A.,Stoll, V.S.,Mamo, M.,Swann, S.I.,Cassar, S.C.,Faltynek, C.R.,Kage, K.L.,Boyce-Rustay, J.M.,Hobson, A.D.	Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.	Chembiochem	2018	19	613	621
5VI9	29314498	Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors	2017-04-14	2018-01-31	Judge, R.A.,Vasudevan, A.,Scott, V.E.,Simler, G.H.,Pratt, S.D.,Namovic, M.T.,Putman, C.B.,Aguirre, A.,Stoll, V.S.,Mamo, M.,Swann, S.I.,Cassar, S.C.,Faltynek, C.R.,Kage, K.L.,Boyce-Rustay, J.M.,Hobson, A.D.	Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.	Chembiochem	2018	19	613	621
6B8Y	29422332	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine	2017-10-09	2018-02-07	Harikrishnan, L.S.,Warrier, J.,Tebben, A.J.,Tonukunuru, G.,Madduri, S.R.,Baligar, V.,Mannoori, R.,Seshadri, B.,Rahaman, H.,Arunachalam, P.N.,Dikundwar, A.G.,Fink, B.E.,Fargnoli, J.,Fereshteh, M.,Fan, Y.,Lippy, J.,Ho, C.P.,Wautlet, B.,Sheriff, S.,Ruzanov, M.,Borzilleri, R.M.	Heterobicyclic inhibitors of transforming growth factor beta receptor I (TGF beta RI).	Bioorg. Med. Chem.	2018	26	1026	1034
6BFB	29412640	Crystal structure of a F. nucleatum FMN riboswitch bound to WG-3	2017-10-26	2018-02-21	Rizvi, N.F.,Howe, J.A.,Nahvi, A.,Klein, D.J.,Fischmann, T.O.,Kim, H.Y.,McCoy, M.A.,Walker, S.S.,Hruza, A.,Richards, M.P.,Chamberlin, C.,Saradjian, P.,Butko, M.T.,Mercado, G.,Burchard, J.,Strickland, C.,Dandliker, P.J.,Smith, G.F.,Nickbarg, E.B.	Discovery of Selective RNA-Binding Small Molecules by Affinity-Selection Mass Spectrometry.	ACS Chem. Biol.	2018	13	820	831
5V03	29576321	A positive allosteric modulator binding pocket in SK2 ion channels is shared by Riluzole and CyPPA	2017-02-28	2018-03-07	Cho, L.T.,Alexandrou, A.J.,Torella, R.,Knafels, J.,Hobbs, J.,Taylor, T.,Loucif, A.,Konopacka, A.,Bell, S.,Stevens, E.B.,Pandit, J.,Horst, R.,Withka, J.M.,Pryde, D.C.,Liu, S.,Young, G.T.	An Intracellular Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared by Multiple Chemotypes.	Structure	2018	26	533	544000
5V02	29576321	A positive allosteric modulator binding pocket in SK2 ion channels is shared by Riluzole and CyPPA	2017-02-28	2018-03-07	Cho, L.T.,Alexandrou, A.J.,Torella, R.,Knafels, J.,Hobbs, J.,Taylor, T.,Loucif, A.,Konopacka, A.,Bell, S.,Stevens, E.B.,Pandit, J.,Horst, R.,Withka, J.M.,Pryde, D.C.,Liu, S.,Young, G.T.	An Intracellular Allosteric Modulator Binding Pocket in SK2 Ion Channels Is Shared by Multiple Chemotypes.	Structure	2018	26	533	544000
6AZV	29531094	IDO1/BMS-978587 crystal structure	2017-09-13	2018-03-21	Nelp, M.T.,Kates, P.A.,Hunt, J.T.,Newitt, J.A.,Balog, A.,Maley, D.,Zhu, X.,Abell, L.,Allentoff, A.,Borzilleri, R.,Lewis, H.A.,Lin, Z.,Seitz, S.P.,Yan, C.,Groves, J.T.	Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.	Proc. Natl. Acad. Sci. U.S.A.	2018	115	3249	3254
6AZU	29531094	Holo IDO1 crystal structure	2017-09-13	2018-03-21	Nelp, M.T.,Kates, P.A.,Hunt, J.T.,Newitt, J.A.,Balog, A.,Maley, D.,Zhu, X.,Abell, L.,Allentoff, A.,Borzilleri, R.,Lewis, H.A.,Lin, Z.,Seitz, S.P.,Yan, C.,Groves, J.T.	Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form.	Proc. Natl. Acad. Sci. U.S.A.	2018	115	3249	3254
6BQK	29456803	CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH TRIPEPTIDIC ACYL SULFONAMIDE INHIBITOR (COMPOUND 18)	2017-11-28	2018-03-21	Zheng, B.,D'Andrea, S.V.,Sun, L.Q.,Wang, A.X.,Chen, Y.,Hrnciar, P.,Friborg, J.,Falk, P.,Hernandez, D.,Yu, F.,Sheaffer, A.K.,Knipe, J.O.,Mosure, K.,Rajamani, R.,Good, A.C.,Kish, K.,Tredup, J.,Klei, H.E.,Paruchuri, M.,Ng, A.,Gao, Q.,Rampulla, R.A.,Mathur, A.,Meanwell, N.A.,McPhee, F.,Scola, P.M.	Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.	ACS Med Chem Lett	2018	9	143	148
5VAR	29691138	Crystal structure of KDM4A tandem TUDOR domain in complex with a tri-methyl lysine competitive inhibitor	2017-03-27	2018-03-28	Upadhyay, A.K.,Judge, R.A.,Li, L.,Pithawalla, R.,Simanis, J.,Bodelle, P.M.,Marin, V.L.,Henry, R.F.,Petros, A.M.,Sun, C.	Targeting lysine specific demethylase 4A (KDM4A) tandem TUDOR domain - A fragment based approach.	Bioorg. Med. Chem. Lett.	2018	28	1708	1713
6AL5	29490423	COMPLEX BETWEEN CD19 (N138Q MUTANT) AND B43 FAB	2017-08-07	2018-03-28	Teplyakov, A.,Obmolova, G.,Luo, J.,Gilliland, G.L.	Crystal structure of B-cell co-receptor CD19 in complex with antibody B43 reveals an unexpected fold.	Proteins	2018	86	495	500
6CR0		1.55 A resolution structure of (S)-6-hydroxynicotine oxidase from Shinella HZN7	2018-03-16	2018-03-28	Richter, M.	1.55 A resolution structure of (S)-6-hydroxynicotine oxidase from Shinella HZN7	To be published	0	0	0	0
6CMJ	29653895	Human CAMKK2 with GSK650393	2018-03-05	2018-04-04	Price, D.J.,Drewry, D.H.,Schaller, L.T.,Thompson, B.D.,Reid, P.R.,Maloney, P.R.,Liang, X.,Banker, P.,Buckholz, R.G.,Selley, P.K.,McDonald, O.B.,Smith, J.L.,Shearer, T.W.,Cox, R.F.,Williams, S.P.,Reid, R.A.,Tacconi, S.,Faggioni, F.,Piubelli, C.,Sartori, I.,Tessari, M.,Wang, T.Y.	An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.	Bioorg. Med. Chem. Lett.	2018	28	1958	1963
5WKJ	29544147	2.05 A resolution structure of MERS 3CL protease in complex with inhibitor GC376	2017-07-25	2018-04-04	Galasiti Kankanamalage, A.C.,Kim, Y.,Damalanka, V.C.,Rathnayake, A.D.,Fehr, A.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Lushington, G.H.,Perlman, S.,Chang, K.O.,Groutas, W.C.	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.	Eur J Med Chem	2018	150	334	346
5WKK	29544147	1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813	2017-07-25	2018-04-04	Galasiti Kankanamalage, A.C.,Kim, Y.,Damalanka, V.C.,Rathnayake, A.D.,Fehr, A.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Lushington, G.H.,Perlman, S.,Chang, K.O.,Groutas, W.C.	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.	Eur J Med Chem	2018	150	334	346
5WKL	29544147	1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17	2017-07-25	2018-04-04	Galasiti Kankanamalage, A.C.,Kim, Y.,Damalanka, V.C.,Rathnayake, A.D.,Fehr, A.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Lushington, G.H.,Perlman, S.,Chang, K.O.,Groutas, W.C.	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.	Eur J Med Chem	2018	150	334	346
5WKM	29544147	2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21	2017-07-25	2018-04-04	Galasiti Kankanamalage, A.C.,Kim, Y.,Damalanka, V.C.,Rathnayake, A.D.,Fehr, A.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Lushington, G.H.,Perlman, S.,Chang, K.O.,Groutas, W.C.	Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.	Eur J Med Chem	2018	150	334	346
6B0F	29562737	ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH LSZ102	2017-09-14	2018-04-04	Tria, G.S.,Abrams, T.,Baird, J.,Burks, H.E.,Firestone, B.,Gaither, L.A.,Hamann, L.G.,He, G.,Kirby, C.A.,Kim, S.,Lombardo, F.,Macchi, K.J.,McDonnell, D.P.,Mishina, Y.,Norris, J.D.,Nunez, J.,Springer, C.,Sun, Y.,Thomsen, N.M.,Wang, C.,Wang, J.,Yu, B.,Tiong-Yip, C.L.,Peukert, S.	Discovery of LSZ102, a Potent, Orally Bioavailable Selective Estrogen Receptor Degrader (SERD) for the Treatment of Estrogen Receptor Positive Breast Cancer.	J. Med. Chem.	2018	61	2837	2864
6C91	29528635	Structure of GRP94 with a resorcinylic inhibitor.	2018-01-25	2018-04-18	Que, N.L.S.,Crowley, V.M.,Duerfeldt, A.S.,Zhao, J.,Kent, C.N.,Blagg, B.S.J.,Gewirth, D.T.	Structure Based Design of a Grp94-Selective Inhibitor: Exploiting a Key Residue in Grp94 To Optimize Paralog-Selective Binding.	J. Med. Chem.	2018	61	2793	2805
5WBS	29632413	Crystal structure of Frizzled-7 CRD with an inhibitor peptide Fz7-21	2017-06-29	2018-04-18	Nile, A.H.,de Sousa E Melo, F.,Mukund, S.,Piskol, R.,Hansen, S.,Zhou, L.,Zhang, Y.,Fu, Y.,Gogol, E.B.,Komuves, L.G.,Modrusan, Z.,Angers, S.,Franke, Y.,Koth, C.,Fairbrother, W.J.,Wang, W.,de Sauvage, F.J.,Hannoush, R.N.	A selective peptide inhibitor of Frizzled 7 receptors disrupts intestinal stem cells.	Nat. Chem. Biol.	2018	14	582	590
6CVH	29631962	Identification and biological evaluation of thiazole-based inverse agonists of RORgt	2018-03-28	2018-04-25	Gege, C.,Cummings, M.D.,Albers, M.,Kinzel, O.,Kleymann, G.,Schluter, T.,Steeneck, C.,Nelen, M.I.,Milligan, C.,Spurlino, J.,Xue, X.,Leonard, K.,Edwards, J.P.,Fourie, A.,Goldberg, S.D.,Hoffmann, T.	Identification and biological evaluation of thiazole-based inverse agonists of ROR gamma t.	Bioorg. Med. Chem. Lett.	2018	28	1446	1455
6D1Y	29672039	Crystal structure of Tyrosine-protein kinase receptor in complex with 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide Inhibitor	2018-04-12	2018-05-02	Bagal, S.K.,Omoto, K.,Blakemore, D.C.,Bungay, P.J.,Bilsland, J.G.,Clarke, P.J.,Corbett, M.S.,Cronin, C.N.,Cui, J.J.,Dias, R.,Flanagan, N.J.,Greasley, S.E.,Grimley, R.,Johnson, E.,Fengas, D.,Kitching, L.,Kraus, M.L.,McAlpine, I.,Nagata, A.,Waldron, G.J.,Warmus, J.S.	Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.	J. Med. Chem.	2019	62	247	265
6B0Y	29760531	Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C	2017-09-15	2018-05-16	Hansen, R.,Peters, U.,Babbar, A.,Chen, Y.,Feng, J.,Janes, M.R.,Li, L.S.,Ren, P.,Liu, Y.,Zarrinkar, P.P.	The reactivity-driven biochemical mechanism of covalent KRASG12Cinhibitors.	Nat. Struct. Mol. Biol.	2018	25	454	462
5WKQ	29672980	2.10 A resolution structure of IpaB (residues 74-242) from Shigella flexneri	2017-07-25	2018-05-16	Barta, M.L.,Tachiyama, S.,Muthuramalingam, M.,Arizmendi, O.,Villanueva, C.E.,Ramyar, K.X.,Geisbrecht, B.V.,Lovell, S.,Battaile, K.P.,Picking, W.L.,Picking, W.D.	Using disruptive insertional mutagenesis to identify the in situ structure-function landscape of the Shigella translocator protein IpaB.	Protein Sci.	2018	27	1392	1406
6BVG	29784777	Crystal structure of bcMalT T280C-E54C crosslinked by divalent mercury	2017-12-12	2018-05-23	Ren, Z.,Lee, J.,Moosa, M.M.,Nian, Y.,Hu, L.,Xu, Z.,McCoy, J.G.,Ferreon, A.C.M.,Im, W.,Zhou, M.	Structure of an EIIC sugar transporter trapped in an inward-facing conformation.	Proc. Natl. Acad. Sci. U.S.A.	2018	115	5962	5967
6D57	29739988	Campylobacter jejuni ferric uptake regulator S1 metalated	2018-04-19	2018-05-23	Sarvan, S.,Charih, F.,Askoura, M.,Butcher, J.,Brunzelle, J.S.,Stintzi, A.,Couture, J.F.	Functional insights into the interplay between DNA interaction and metal coordination in ferric uptake regulators.	Sci Rep	2018	8	7140	7140
6F3D	29398441	IRAK4 IN COMPLEX WITH inhibitor	2017-11-28	2018-05-23	Degorce, S.L.,Anjum, R.,Dillman, K.S.,Drew, L.,Groombridge, S.D.,Halsall, C.T.,Lenz, E.M.,Lindsay, N.A.,Mayo, M.F.,Pink, J.H.,Robb, G.R.,Scott, J.S.,Stokes, S.,Xue, Y.	Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.	Bioorg. Med. Chem.	2018	26	913	924
6F3E	29398441	IRAK4 IN COMPLEX WITH inhibitor	2017-11-28	2018-05-23	Degorce, S.L.,Anjum, R.,Dillman, K.S.,Drew, L.,Groombridge, S.D.,Halsall, C.T.,Lenz, E.M.,Lindsay, N.A.,Mayo, M.F.,Pink, J.H.,Robb, G.R.,Scott, J.S.,Stokes, S.,Xue, Y.	Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.	Bioorg. Med. Chem.	2018	26	913	924
6F3G	29398441	IRAK4 IN COMPLEX WITH inhibitor	2017-11-28	2018-05-23	Degorce, S.L.,Anjum, R.,Dillman, K.S.,Drew, L.,Groombridge, S.D.,Halsall, C.T.,Lenz, E.M.,Lindsay, N.A.,Mayo, M.F.,Pink, J.H.,Robb, G.R.,Scott, J.S.,Stokes, S.,Xue, Y.	Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.	Bioorg. Med. Chem.	2018	26	913	924
6F3I	29398441	IRAK4 IN COMPLEX WITH inhibitor	2017-11-28	2018-05-23	Degorce, S.L.,Anjum, R.,Dillman, K.S.,Drew, L.,Groombridge, S.D.,Halsall, C.T.,Lenz, E.M.,Lindsay, N.A.,Mayo, M.F.,Pink, J.H.,Robb, G.R.,Scott, J.S.,Stokes, S.,Xue, Y.	Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.	Bioorg. Med. Chem.	2018	26	913	924
6DK4	29856899	Crystal structure of Campylobacter jejuni peroxide stress regulator	2018-05-28	2018-06-13	Sarvan, S.,Charih, F.,Butcher, J.,Brunzelle, J.S.,Stintzi, A.,Couture, J.F.	Crystal structure of Campylobacter jejuni peroxide regulator.	FEBS Lett.	2018	592	2351	2360
5VHE	29899445	DHX36 in complex with the c-Myc G-quadruplex	2017-04-13	2018-06-13	Chen, M.C.,Tippana, R.,Demeshkina, N.A.,Murat, P.,Balasubramanian, S.,Myong, S.,Ferre-D'Amare, A.R.	Structural basis of G-quadruplex unfolding by the DEAH/RHA helicase DHX36.	Nature	2018	558	465	469
6CZ4	29879184	Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide	2018-04-07	2018-06-20	Qiu, L.,Levine, K.,Gajiwala, K.S.,Cronin, C.N.,Nagata, A.,Johnson, E.,Kraus, M.,Tatlock, J.,Kania, R.,Foley, T.,Sun, S.	Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.	PLoS ONE	2018	13	0	0
6DKI	29944371	Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19.	2018-05-29	2018-07-11	Bagal, S.K.,Andrews, M.,Bechle, B.M.,Bian, J.,Bilsland, J.,Blakemore, D.C.,Braganza, J.F.,Bungay, P.J.,Corbett, M.S.,Cronin, C.N.,Cui, J.J.,Dias, R.,Flanagan, N.J.,Greasley, S.E.,Grimley, R.,James, K.,Johnson, E.,Kitching, L.,Kraus, M.L.,McAlpine, I.,Nagata, A.,Ninkovic, S.,Omoto, K.,Scales, S.,Skerratt, S.E.,Sun, J.,Tran-Dube, M.,Waldron, G.J.,Wang, F.,Warmus, J.S.	Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.	J. Med. Chem.	2018	61	6779	6800
6DKG	29944371	Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b.	2018-05-29	2018-07-11	Bagal, S.K.,Andrews, M.,Bechle, B.M.,Bian, J.,Bilsland, J.,Blakemore, D.C.,Braganza, J.F.,Bungay, P.J.,Corbett, M.S.,Cronin, C.N.,Cui, J.J.,Dias, R.,Flanagan, N.J.,Greasley, S.E.,Grimley, R.,James, K.,Johnson, E.,Kitching, L.,Kraus, M.L.,McAlpine, I.,Nagata, A.,Ninkovic, S.,Omoto, K.,Scales, S.,Skerratt, S.E.,Sun, J.,Tran-Dube, M.,Waldron, G.J.,Wang, F.,Warmus, J.S.	Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.	J. Med. Chem.	2018	61	6779	6800
6C5R	29995856	Crystal structure of the soluble domain of the mitochondrial calcium uniporter	2018-01-16	2018-07-11	Fan, C.,Fan, M.,Orlando, B.J.,Fastman, N.M.,Zhang, J.,Xu, Y.,Chambers, M.G.,Xu, X.,Perry, K.,Liao, M.,Feng, L.	X-ray and cryo-EM structures of the mitochondrial calcium uniporter.	Nature	2018	559	575	579
6DKU	30044983	Crystal structure of Myotis VP35 mutant of interferon inhibitory domain	2018-05-30	2018-07-18	Edwards, M.R.,Liu, H.,Shabman, R.S.,Ginell, G.M.,Luthra, P.,Ramanan, P.,Keefe, L.J.,Kollner, B.,Amarasinghe, G.K.,Taylor, D.J.,Leung, D.W.,Basler, C.F.	Conservation of Structure and Immune Antagonist Functions of Filoviral VP35 Homologs Present in Microbat Genomes.	Cell Rep	2018	24	861	872000000
5VX9	29980685	VP8* of P[6] Human Rotavirus RV3 in complex with LNFP1	2017-05-23	2018-07-18	Hu, L.,Sankaran, B.,Laucirica, D.R.,Patil, K.,Salmen, W.,Ferreon, A.C.M.,Tsoi, P.S.,Lasanajak, Y.,Smith, D.F.,Ramani, S.,Atmar, R.L.,Estes, M.K.,Ferreon, J.C.,Prasad, B.V.V.	Glycan recognition in globally dominant human rotaviruses.	Nat Commun	2018	9	2631	2631
6BKY	30004704	Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2	2017-11-09	2018-07-25	Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.	J. Med. Chem.	2018	61	6647	6657
6BKZ	30004704	Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3	2017-11-09	2018-07-25	Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.	J. Med. Chem.	2018	61	6647	6657
6BL0	30004704	Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11	2017-11-09	2018-07-25	Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.	J. Med. Chem.	2018	61	6647	6657
6BKX	30004704	Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1	2017-11-09	2018-07-25	Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.	J. Med. Chem.	2018	61	6647	6657
6E29	30100186	Crystal structure of Myceliophteria_thermophila Cps50 (Swd1) beta-propeller domain	2018-07-10	2018-07-25	Qu, Q.,Takahashi, Y.H.,Yang, Y.,Hu, H.,Zhang, Y.,Brunzelle, J.S.,Couture, J.F.,Shilatifard, A.,Skiniotis, G.	Structure and Conformational Dynamics of a COMPASS Histone H3K4 Methyltransferase Complex.	Cell	2018	174	1117	0
6BL2	30004704	Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15	2017-11-09	2018-07-25	Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.	J. Med. Chem.	2018	61	6647	6657
6BL1	30004704	Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13	2017-11-09	2018-07-25	Jakob, C.G.,Upadhyay, A.K.,Donner, P.L.,Nicholl, E.,Addo, S.N.,Qiu, W.,Ling, C.,Gopalakrishnan, S.M.,Torrent, M.,Cepa, S.P.,Shanley, J.,Shoemaker, A.R.,Sun, C.C.,Vasudevan, A.,Woller, K.R.,Shotwell, J.B.,Shaw, B.,Bian, Z.,Hutti, J.E.	Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.	J. Med. Chem.	2018	61	6647	6657
6E2H	30270175	Crystal structure of human Ash2L (SPRY domain and SDI motif) in complex with full length DPY-30	2018-07-11	2018-08-08	Haddad, J.F.,Yang, Y.,Takahashi, Y.H.,Joshi, M.,Chaudhary, N.,Woodfin, A.R.,Benyoucef, A.,Yeung, S.,Brunzelle, J.S.,Skiniotis, G.,Brand, M.,Shilatifard, A.,Couture, J.F.	Structural Analysis of the Ash2L/Dpy-30 Complex Reveals a Heterogeneity in H3K4 Methylation.	Structure	2018	26	1594	0
6E4T	30036059	Structure of AMPK bound to activator	2018-07-18	2018-08-08	Ryder, T.F.,Calabrese, M.F.,Walker, G.S.,Cameron, K.O.,Reyes, A.R.,Borzilleri, K.A.,Delmore, J.,Miller, R.,Kurumbail, R.G.,Ward, J.,Kung, D.W.,Brown, J.A.,Edmonds, D.J.,Eng, H.,Wolford, A.C.,Kalgutkar, A.S.	Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).	J. Med. Chem.	2018	61	7273	7288
6E4U	30036059	Structure of AMPK bound to activator	2018-07-18	2018-08-08	Ryder, T.F.,Calabrese, M.F.,Walker, G.S.,Cameron, K.O.,Reyes, A.R.,Borzilleri, K.A.,Delmore, J.,Miller, R.,Kurumbail, R.G.,Ward, J.,Kung, D.W.,Brown, J.A.,Edmonds, D.J.,Eng, H.,Wolford, A.C.,Kalgutkar, A.S.	Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).	J. Med. Chem.	2018	61	7273	7288
6E4W	30036059	Structure of AMPK bound to activator	2018-07-18	2018-08-08	Ryder, T.F.,Calabrese, M.F.,Walker, G.S.,Cameron, K.O.,Reyes, A.R.,Borzilleri, K.A.,Delmore, J.,Miller, R.,Kurumbail, R.G.,Ward, J.,Kung, D.W.,Brown, J.A.,Edmonds, D.J.,Eng, H.,Wolford, A.C.,Kalgutkar, A.S.	Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).	J. Med. Chem.	2018	61	7273	7288
6DBK	30113844	Tyk2 with compound 8	2018-05-03	2018-08-29	Fensome, A.,Ambler, C.M.,Arnold, E.,Banker, M.E.,Brown, M.F.,Chrencik, J.,Clark, J.D.,Dowty, M.E.,Efremov, I.V.,Flick, A.,Gerstenberger, B.S.,Gopalsamy, A.,Hayward, M.M.,Hegen, M.,Hollingshead, B.D.,Jussif, J.,Knafels, J.D.,Limburg, D.C.,Lin, D.,Lin, T.H.,Pierce, B.S.,Saiah, E.,Sharma, R.,Symanowicz, P.T.,Telliez, J.B.,Trujillo, J.I.,Vajdos, F.F.,Vincent, F.,Wan, Z.K.,Xing, L.,Yang, X.,Yang, X.,Zhang, L.	Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).	J. Med. Chem.	2018	61	8597	8612
6DBN	30113844	Jak1 with compound 23	2018-05-03	2018-08-29	Fensome, A.,Ambler, C.M.,Arnold, E.,Banker, M.E.,Brown, M.F.,Chrencik, J.,Clark, J.D.,Dowty, M.E.,Efremov, I.V.,Flick, A.,Gerstenberger, B.S.,Gopalsamy, A.,Hayward, M.M.,Hegen, M.,Hollingshead, B.D.,Jussif, J.,Knafels, J.D.,Limburg, D.C.,Lin, D.,Lin, T.H.,Pierce, B.S.,Saiah, E.,Sharma, R.,Symanowicz, P.T.,Telliez, J.B.,Trujillo, J.I.,Vajdos, F.F.,Vincent, F.,Wan, Z.K.,Xing, L.,Yang, X.,Yang, X.,Zhang, L.	Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).	J. Med. Chem.	2018	61	8597	8612
6DBM	30113844	Tyk2 with compound 23	2018-05-03	2018-08-29	Fensome, A.,Ambler, C.M.,Arnold, E.,Banker, M.E.,Brown, M.F.,Chrencik, J.,Clark, J.D.,Dowty, M.E.,Efremov, I.V.,Flick, A.,Gerstenberger, B.S.,Gopalsamy, A.,Hayward, M.M.,Hegen, M.,Hollingshead, B.D.,Jussif, J.,Knafels, J.D.,Limburg, D.C.,Lin, D.,Lin, T.H.,Pierce, B.S.,Saiah, E.,Sharma, R.,Symanowicz, P.T.,Telliez, J.B.,Trujillo, J.I.,Vajdos, F.F.,Vincent, F.,Wan, Z.K.,Xing, L.,Yang, X.,Yang, X.,Zhang, L.	Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).	J. Med. Chem.	2018	61	8597	8612
6BDU		Crystal structure of PprA from Deinococcus radiodurans	2017-10-24	2018-09-05	Szabla, R.,Czerwinski, M.,Junop, M.S.	Crystal structure of PprA from Deinococcus radiodurans	To Be Published	0	0	0	0
6CN5	30130103	HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA LIGAND- BINDING DOMAIN IN COMPLEX WITH INDOLE LIGAND CP9b IN INVERSE AGONIST CONFORMATION	2018-03-07	2018-09-05	Schnute, M.E.,Wennerstal, M.,Alley, J.,Bengtsson, M.,Blinn, J.R.,Bolten, C.W.,Braden, T.,Bonn, T.,Carlsson, B.,Caspers, N.,Chen, M.,Choi, C.,Collis, L.P.,Crouse, K.,Farnegardh, M.,Fennell, K.F.,Fish, S.,Flick, A.C.,Goos-Nilsson, A.,Gullberg, H.,Harris, P.K.,Heasley, S.E.,Hegen, M.,Hromockyj, A.E.,Hu, X.,Husman, B.,Janosik, T.,Jones, P.,Kaila, N.,Kallin, E.,Kauppi, B.,Kiefer, J.R.,Knafels, J.,Koehler, K.,Kruger, L.,Kurumbail, R.G.,Kyne Jr., R.E.,Li, W.,Lofstedt, J.,Long, S.A.,Menard, C.A.,Mente, S.,Messing, D.,Meyers, M.J.,Napierata, L.,Noteberg, D.,Nuhant, P.,Pelc, M.J.,Prinsen, M.J.,Rhonnstad, P.,Backstrom-Rydin, E.,Sandberg, J.,Sandstrom, M.,Shah, F.,Sjoberg, M.,Sundell, A.,Taylor, A.P.,Thorarensen, A.,Trujillo, J.I.,Trzupek, J.D.,Unwalla, R.,Vajdos, F.F.,Weinberg, R.A.,Wood, D.C.,Xing, L.,Zamaratski, E.,Zapf, C.W.,Zhao, Y.,Wilhelmsson, A.,Berstein, G.	Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.	J. Med. Chem.	2018	61	10415	10439
6CN6	30130103	RORC2 LBD complexed with compound 34	2018-03-07	2018-09-05	Schnute, M.E.,Wennerstal, M.,Alley, J.,Bengtsson, M.,Blinn, J.R.,Bolten, C.W.,Braden, T.,Bonn, T.,Carlsson, B.,Caspers, N.,Chen, M.,Choi, C.,Collis, L.P.,Crouse, K.,Farnegardh, M.,Fennell, K.F.,Fish, S.,Flick, A.C.,Goos-Nilsson, A.,Gullberg, H.,Harris, P.K.,Heasley, S.E.,Hegen, M.,Hromockyj, A.E.,Hu, X.,Husman, B.,Janosik, T.,Jones, P.,Kaila, N.,Kallin, E.,Kauppi, B.,Kiefer, J.R.,Knafels, J.,Koehler, K.,Kruger, L.,Kurumbail, R.G.,Kyne Jr., R.E.,Li, W.,Lofstedt, J.,Long, S.A.,Menard, C.A.,Mente, S.,Messing, D.,Meyers, M.J.,Napierata, L.,Noteberg, D.,Nuhant, P.,Pelc, M.J.,Prinsen, M.J.,Rhonnstad, P.,Backstrom-Rydin, E.,Sandberg, J.,Sandstrom, M.,Shah, F.,Sjoberg, M.,Sundell, A.,Taylor, A.P.,Thorarensen, A.,Trujillo, J.I.,Trzupek, J.D.,Unwalla, R.,Vajdos, F.F.,Weinberg, R.A.,Wood, D.C.,Xing, L.,Zamaratski, E.,Zapf, C.W.,Zhao, Y.,Wilhelmsson, A.,Berstein, G.	Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist.	J. Med. Chem.	2018	61	10415	10439
6AW9		2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from Nannospalax galili	2017-09-05	2018-09-12	Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J.	Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution	To be published	0	0	0	0
6ATB		Crystal Structure of human NAMPT in complex with NVP-LOD812	2017-08-28	2018-09-12	Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L.	Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors	To Be Published	0	0	0	0
6AZJ		Crystal Structure of human NAMPT in complex with NVP-LQN520	2017-09-11	2018-09-12	Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L.	Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors	To Be Published	0	0	0	0
6AW8		2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili	2017-09-05	2018-09-12	Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J.	Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution	To be published	0	0	0	0
6AW7		2.15A resolution structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili	2017-09-05	2018-09-12	Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J.	Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution	To be published	0	0	0	0
6AW6		1.70A resolution structure of catechol O-methyltransferase (COMT) L136M (rhombohedral form) from Nannospalax galili	2017-09-05	2018-09-12	Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J.	Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution	To be published	0	0	0	0
6AW5		1.90A resolution structure of catechol O-methyltransferase (COMT) L136M (hexagonal form) from Nannospalax galili	2017-09-05	2018-09-12	Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J.	Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution	To be published	0	0	0	0
6AW4		1.50A resolution structure of catechol O-methyltransferase (COMT) from Nannospalax galili	2017-09-05	2018-09-12	Deng, Y.,Lovell, S.,Mehzabeen, N.,Battaile, K.P.,Hanzlik, R.P.,Shams, I.,Moskovitz, J.	Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution	To be published	0	0	0	0
6DVS	30153007	Crystal structure of Pseudomonas stutzeri D-phenylglycine aminotransferase	2018-06-25	2018-09-12	Walton, C.J.W.,Thiebaut, F.,Brunzelle, J.S.,Couture, J.F.,Chica, R.A.	Structural Determinants of the Stereoinverting Activity of Pseudomonas stutzeri d-Phenylglycine Aminotransferase.	Biochemistry	2018	57	5437	5446
6BK9	30120952	Crystal Structure of Squid Arrestin	2017-11-08	2018-09-19	Bandyopadhyay, A.,Van Eps, N.,Eger, B.T.,Rauscher, S.,Yedidi, R.S.,Moroni, T.,West, G.M.,Robinson, K.A.,Griffin, P.R.,Mitchell, J.,Ernst, O.P.	A Novel Polar Core and Weakly Fixed C-Tail in Squid Arrestin Provide New Insight into Interaction with Rhodopsin.	J. Mol. Biol.	2018	430	4102	4118
6CYB	30128073	PDE2 in complex with compound 7	2018-04-05	2018-09-19	Stachel, S.J.,Berger, R.,Nomland, A.B.,Ginnetti, A.T.,Paone, D.V.,Wang, D.,Puri, V.,Lange, H.,Drott, J.,Lu, J.,Marcus, J.,Dwyer, M.P.,Suon, S.,Uslaner, J.M.,Smith, S.M.	Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.	ACS Med Chem Lett	2018	9	815	820
6CYC	30128073	PDE2 in complex with compound 5	2018-04-05	2018-09-19	Stachel, S.J.,Berger, R.,Nomland, A.B.,Ginnetti, A.T.,Paone, D.V.,Wang, D.,Puri, V.,Lange, H.,Drott, J.,Lu, J.,Marcus, J.,Dwyer, M.P.,Suon, S.,Uslaner, J.M.,Smith, S.M.	Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.	ACS Med Chem Lett	2018	9	815	820
6CYD	30128073	PDE2 in complex with compound 7	2018-04-05	2018-09-19	Stachel, S.J.,Berger, R.,Nomland, A.B.,Ginnetti, A.T.,Paone, D.V.,Wang, D.,Puri, V.,Lange, H.,Drott, J.,Lu, J.,Marcus, J.,Dwyer, M.P.,Suon, S.,Uslaner, J.M.,Smith, S.M.	Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.	ACS Med Chem Lett	2018	9	815	820
6E6Q	30183257	1.20 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) from Pseudomonas aeruginosa	2018-07-25	2018-09-19	Wijerathne, H.,Yao, H.,Wang, Y.,Lovell, S.,Battaile, K.P.,Rivera, M.	Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.	Biochemistry	2018	57	5533	5543
6E6R	30183257	1.50 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E mutant from Pseudomonas aeruginosa	2018-07-25	2018-09-19	Wijerathne, H.,Yao, H.,Wang, Y.,Lovell, S.,Battaile, K.P.,Rivera, M.	Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.	Biochemistry	2018	57	5533	5543
6E6S	30183257	1.45 A resolution structure of the C-terminally truncated [2Fe-2S] ferredoxin (Bfd) R26E/K46Y mutant from Pseudomonas aeruginosa	2018-07-25	2018-09-19	Wijerathne, H.,Yao, H.,Wang, Y.,Lovell, S.,Battaile, K.P.,Rivera, M.	Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site.	Biochemistry	2018	57	5533	5543
6MC6		Crystal structure of PprA filament from Deinococcus radiodurans	2018-08-30	2018-09-26	Szabla, R.,Wood, K.,Junop, M.S.	Crystal structure of PprA from Deinococcus radiodurans	To Be Published	0	0	0	0
6B75		Crystal Structure of human NAMPT in complex with NVP-LOQ594	2017-10-03	2018-10-03	Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L.	Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors	To Be Published	0	0	0	0
6B76		Crystal Structure of human NAMPT in complex with NVP-LVR596	2017-10-03	2018-10-03	Palacios, D.,Meredith, E.,Kawanami, T.,Adams, C.,Chen, X.,Darsigny, V.,Geno, E.,Palermo, M.,Guy, C.,Hewett, J.,Tierney, L.,THigale, S.,Weihofen, W.A.,Agrikar, U.,Boynton, G.,George, E.,Wang, L.	Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors	To Be Published	0	0	0	0
6BCE	30357419	Wild-type I-LtrI bound to cognate substrate (pre-cleavage complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R.	Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.	Nucleic Acids Res.	2018	46	11990	12007
6BCF	30357419	I-LtrI G183A bound to cognate substrate (pre-cleavage complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R.	Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.	Nucleic Acids Res.	2018	46	11990	12007
6EW6	30335946	Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand	2017-11-03	2018-10-24	McCoull, W.,Cheung, T.,Anderson, E.,Barton, P.,Burgess, J.,Byth, K.,Cao, Q.,Castaldi, M.P.,Chen, H.,Chiarparin, E.,Carbajo, R.J.,Code, E.,Cowan, S.,Davey, P.R.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gao, N.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kawatkar, A.,Kemmitt, P.D.,Leo, E.,Molina, D.M.,O'Connell, N.,Petteruti, P.,Rasmusson, T.,Raubo, P.,Rawlins, P.B.,Ricchiuto, P.,Robb, G.R.,Schenone, M.,Waring, M.J.,Zinda, M.,Fawell, S.,Wilson, D.M.	Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.	ACS Chem. Biol.	2018	13	3131	3141
5ZA4	30315109	Crystal structure of Sialic acid Binding protein from Haemophilus ducreyi	2018-02-06	2018-10-24	Gangi Setty, T.,Mowers, J.C.,Hobbs, A.G.,Maiya, S.P.,Syed, S.,Munson Jr., R.S.,Apicella, M.A.,Subramanian, R.	Molecular characterization of the interaction of sialic acid with the periplasmic binding protein fromHaemophilus ducreyi.	J. Biol. Chem.	2018	293	20073	20084
6EW8	30335946	Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand	2017-11-03	2018-10-24	McCoull, W.,Cheung, T.,Anderson, E.,Barton, P.,Burgess, J.,Byth, K.,Cao, Q.,Castaldi, M.P.,Chen, H.,Chiarparin, E.,Carbajo, R.J.,Code, E.,Cowan, S.,Davey, P.R.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gao, N.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kawatkar, A.,Kemmitt, P.D.,Leo, E.,Molina, D.M.,O'Connell, N.,Petteruti, P.,Rasmusson, T.,Raubo, P.,Rawlins, P.B.,Ricchiuto, P.,Robb, G.R.,Schenone, M.,Waring, M.J.,Zinda, M.,Fawell, S.,Wilson, D.M.	Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.	ACS Chem. Biol.	2018	13	3131	3141
6EW7	30335946	Crystal structure of the BCL6 BTB domain in complex with anilinopyrimidine ligand	2017-11-03	2018-10-24	McCoull, W.,Cheung, T.,Anderson, E.,Barton, P.,Burgess, J.,Byth, K.,Cao, Q.,Castaldi, M.P.,Chen, H.,Chiarparin, E.,Carbajo, R.J.,Code, E.,Cowan, S.,Davey, P.R.,Ferguson, A.D.,Fillery, S.,Fuller, N.O.,Gao, N.,Hargreaves, D.,Howard, M.R.,Hu, J.,Kawatkar, A.,Kemmitt, P.D.,Leo, E.,Molina, D.M.,O'Connell, N.,Petteruti, P.,Rasmusson, T.,Raubo, P.,Rawlins, P.B.,Ricchiuto, P.,Robb, G.R.,Schenone, M.,Waring, M.J.,Zinda, M.,Fawell, S.,Wilson, D.M.	Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.	ACS Chem. Biol.	2018	13	3131	3141
6BCT	30357419	I-LtrI E184D bound to non-cognate C4 substrate (pre-cleavage complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R.	Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.	Nucleic Acids Res.	2018	46	11990	12007
5Z99	30315109	Crystal structure of Sialic acid Binding protein from Haemophilus ducreyi with Neu5Ac	2018-02-02	2018-10-24	Gangi Setty, T.,Mowers, J.C.,Hobbs, A.G.,Maiya, S.P.,Syed, S.,Munson Jr., R.S.,Apicella, M.A.,Subramanian, R.	Molecular characterization of the interaction of sialic acid with the periplasmic binding protein fromHaemophilus ducreyi.	J. Biol. Chem.	2018	293	20073	20084
6BCN	30357419	I-LtrI E184D bound to cognate substrate (pre-cleavage complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R.	Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.	Nucleic Acids Res.	2018	46	11990	12007
6BCI	30357419	Wild-type I-LtrI bound to non-cognate C4 substrate (pre-cleavage complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R.	Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.	Nucleic Acids Res.	2018	46	11990	12007
6BCG	30357419	I-LtrI A28G bound to cognate substrate (pre-cleavage complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.M.,Zhang, K.,Hausner, G.,Junop, M.S.,Gloor, G.B.,Edgell, D.R.	Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases.	Nucleic Acids Res.	2018	46	11990	12007
6BCH		I-LtrI E29D bound to cognate substrate (nicked complex)	2017-10-20	2018-10-24	McMurrough, T.A.,Brown, C.,Zhang, K.,Junop, M.,Gloor, G.B.,Edgell, D.R.	I-LtrI E29D bound to cognate substrate (nicked complex)	To Be Published	0	0	0	0
6BD0		I-OnuI K227Y, D236A bound to cognate substrate (pre-cleavage complex)	2017-10-20	2018-10-24	Laforet, M.,McMurrough, T.A.,Brown, C.,Zhang, K.,Junop, M.,Gloor, G.B.,Edgell, D.R.	I-OnuI K227Y, D236A bound to cognate substrate (pre-cleavage complex)	To Be Published	0	0	0	0
6BDA		Wild-type I-OnuI bound to A3G substrate (post-cleavage complex)	2017-10-22	2018-10-24	Laforet, M.,McMurrough, T.,Brown, C.,Zhang, K.,Junop, M.,Gloor, G.B.,Edgell, D.R.	Wild-type I-OnuI bound to A3G substrate (post-cleavage complex)	To Be Published	0	0	0	0
6BDB		I-OnuI K227Y, D236A bound to A3G substrate (pre-cleavage complex)	2017-10-22	2018-10-24	Laforet, M.,McMurrough, T.A.,Brown, C.,Junop, M.,Zhang, K.,Gloor, G.B.	I-OnuI K227Y, D236A bound to A3G substrate (pre-cleavage complex)	To Be Published	0	0	0	0
5QIN	30429955	TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN IN COMPLEX WITH N- {4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2- YL]PYRIDIN-2-YL}ACETAMIDE	2018-08-05	2018-10-31	Zhang, Y.,Zhao, Y.,Tebben, A.J.,Sheriff, S.,Ruzanov, M.,Fereshteh, M.P.,Fan, Y.,Lippy, J.,Swanson, J.,Ho, C.P.,Wautlet, B.S.,Rose, A.,Parrish, K.,Yang, Z.,Donnell, A.F.,Zhang, L.,Fink, B.E.,Vite, G.D.,Augustine-Rauch, K.,Fargnoli, J.,Borzilleri, R.M.	Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.	ACS Med Chem Lett	2018	9	1117	1122
5QIM	30429955	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(5-METHOXYPYRIDIN-2-YL)-1H-PYRROLO[3,2-B] PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE	2018-08-05	2018-10-31	Zhang, Y.,Zhao, Y.,Tebben, A.J.,Sheriff, S.,Ruzanov, M.,Fereshteh, M.P.,Fan, Y.,Lippy, J.,Swanson, J.,Ho, C.P.,Wautlet, B.S.,Rose, A.,Parrish, K.,Yang, Z.,Donnell, A.F.,Zhang, L.,Fink, B.E.,Vite, G.D.,Augustine-Rauch, K.,Fargnoli, J.,Borzilleri, R.M.	Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.	ACS Med Chem Lett	2018	9	1117	1122
5QIL	30429955	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-METHOXYPYRIDIN-3-YL)-1H-PYRROLO[3,2-B]PYRIDIN-2-YL]PYRIDIN-2-YL}ACETAMIDE	2018-08-05	2018-10-31	Zhang, Y.,Zhao, Y.,Tebben, A.J.,Sheriff, S.,Ruzanov, M.,Fereshteh, M.P.,Fan, Y.,Lippy, J.,Swanson, J.,Ho, C.P.,Wautlet, B.S.,Rose, A.,Parrish, K.,Yang, Z.,Donnell, A.F.,Zhang, L.,Fink, B.E.,Vite, G.D.,Augustine-Rauch, K.,Fargnoli, J.,Borzilleri, R.M.	Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.	ACS Med Chem Lett	2018	9	1117	1122
5QIK	30429955	TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide	2018-08-05	2018-10-31	Zhang, Y.,Zhao, Y.,Tebben, A.J.,Sheriff, S.,Ruzanov, M.,Fereshteh, M.P.,Fan, Y.,Lippy, J.,Swanson, J.,Ho, C.P.,Wautlet, B.S.,Rose, A.,Parrish, K.,Yang, Z.,Donnell, A.F.,Zhang, L.,Fink, B.E.,Vite, G.D.,Augustine-Rauch, K.,Fargnoli, J.,Borzilleri, R.M.	Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.	ACS Med Chem Lett	2018	9	1117	1122
6EG2	30339381	Crystal structure of human BRM in complex with compound 16	2018-08-17	2018-10-31	Papillon, J.P.N.,Nakajima, K.,Adair, C.D.,Hempel, J.,Jouk, A.O.,Karki, R.G.,Mathieu, S.,Mobitz, H.,Ntaganda, R.,Smith, T.,Visser, M.,Hill, S.E.,Hurtado, F.K.,Chenail, G.,Bhang, H.C.,Bric, A.,Xiang, K.,Bushold, G.,Gilbert, T.,Vattay, A.,Dooley, J.,Costa, E.A.,Park, I.,Li, A.,Farley, D.,Lounkine, E.,Yue, Q.K.,Xie, X.,Zhu, X.,Kulathila, R.,King, D.,Hu, T.,Vulic, K.,Cantwell, J.,Luu, C.,Jagani, Z.	Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.	J. Med. Chem.	2018	61	10155	10172
6EG3	30339381	Crystal structure of human BRM in complex with compound 15	2018-08-17	2018-10-31	Papillon, J.P.N.,Nakajima, K.,Adair, C.D.,Hempel, J.,Jouk, A.O.,Karki, R.G.,Mathieu, S.,Mobitz, H.,Ntaganda, R.,Smith, T.,Visser, M.,Hill, S.E.,Hurtado, F.K.,Chenail, G.,Bhang, H.C.,Bric, A.,Xiang, K.,Bushold, G.,Gilbert, T.,Vattay, A.,Dooley, J.,Costa, E.A.,Park, I.,Li, A.,Farley, D.,Lounkine, E.,Yue, Q.K.,Xie, X.,Zhu, X.,Kulathila, R.,King, D.,Hu, T.,Vulic, K.,Cantwell, J.,Luu, C.,Jagani, Z.	Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.	J. Med. Chem.	2018	61	10155	10172
6BID	30883881	1.15 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor	2017-11-01	2018-11-07	Galasiti Kankanamalage, A.C.,Weerawarna, P.M.,Rathnayake, A.D.,Kim, Y.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.	Proteins	2019	87	579	587
6BIB	30883881	1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor	2017-11-01	2018-11-07	Galasiti Kankanamalage, A.C.,Weerawarna, P.M.,Rathnayake, A.D.,Kim, Y.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.	Proteins	2019	87	579	587
6BIC	30883881	2.25 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor	2017-11-01	2018-11-07	Galasiti Kankanamalage, A.C.,Weerawarna, P.M.,Rathnayake, A.D.,Kim, Y.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.	Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.	Proteins	2019	87	579	587
6CRF	30375388	Crystal Structure of Shp2 E76K GOF Mutant in the Open Conformation	2018-03-17	2018-11-07	LaRochelle, J.R.,Fodor, M.,Vemulapalli, V.,Mohseni, M.,Wang, P.,Stams, T.,LaMarche, M.J.,Chopra, R.,Acker, M.G.,Blacklow, S.C.	Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.	Nat Commun	2018	9	4508	4508
6CRG	30375388	Crystal Structure of Shp2 E76K GOF Mutant in complex with SHP099	2018-03-17	2018-11-07	LaRochelle, J.R.,Fodor, M.,Vemulapalli, V.,Mohseni, M.,Wang, P.,Stams, T.,LaMarche, M.J.,Chopra, R.,Acker, M.G.,Blacklow, S.C.	Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.	Nat Commun	2018	9	4508	4508
6CNV	30385580	INFLUENZA B/BRISBANE HEMAGGLUTININ FAB CR9115 SD84H COMPLEX	2018-03-09	2018-11-14	Laursen, N.S.,Friesen, R.H.E.,Zhu, X.,Jongeneelen, M.,Blokland, S.,Vermond, J.,van Eijgen, A.,Tang, C.,van Diepen, H.,Obmolova, G.,van der Neut Kolfschoten, M.,Zuijdgeest, D.,Straetemans, R.,Hoffman, R.M.B.,Nieusma, T.,Pallesen, J.,Turner, H.L.,Bernard, S.M.,Ward, A.B.,Luo, J.,Poon, L.L.M.,Tretiakova, A.P.,Wilson, J.M.,Limberis, M.P.,Vogels, R.,Brandenburg, B.,Kolkman, J.A.,Wilson, I.A.	Universal protection against influenza infection by a multidomain antibody to influenza hemagglutinin.	Science	2018	362	598	602
6CNW	30385580	STRUCTURE OF HUMANIZED SINGLE DOMAIN ANTIBODY SD84	2018-03-09	2018-11-14	Laursen, N.S.,Friesen, R.H.E.,Zhu, X.,Jongeneelen, M.,Blokland, S.,Vermond, J.,van Eijgen, A.,Tang, C.,van Diepen, H.,Obmolova, G.,van der Neut Kolfschoten, M.,Zuijdgeest, D.,Straetemans, R.,Hoffman, R.M.B.,Nieusma, T.,Pallesen, J.,Turner, H.L.,Bernard, S.M.,Ward, A.B.,Luo, J.,Poon, L.L.M.,Tretiakova, A.P.,Wilson, J.M.,Limberis, M.P.,Vogels, R.,Brandenburg, B.,Kolkman, J.A.,Wilson, I.A.	Universal protection against influenza infection by a multidomain antibody to influenza hemagglutinin.	Science	2018	362	598	602
5QJ1	30613329	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide	2018-08-13	2018-11-21	Yeung, K.S.,Beno, B.R.,Mosure, K.,Zhu, J.,Grant-Young, K.A.,Parcella, K.,Anjanappa, P.,Bora, R.O.,Selvakumar, K.,Wang, Y.K.,Fang, H.,Krause, R.,Rigat, K.,Liu, M.,Lemm, J.,Sheriff, S.,Witmer, M.,Tredup, J.,Jardel, A.,Kish, K.,Parker, D.,Haskell, R.,Santone, K.,Meanwell, N.A.,Soars, M.G.,Roberts, S.B.,Kadow, J.F.	Structure-Property Basis for Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in HCV NS5B Inhibitors.	ACS Med Chem Lett	2018	9	1217	1222
6DUD	30423248	JAK3 with cyanamide CP12	2018-06-20	2018-11-28	Casimiro-Garcia, A.,Trujillo, J.I.,Vajdos, F.,Juba, B.,Banker, M.E.,Aulabaugh, A.,Balbo, P.,Bauman, J.,Chrencik, J.,Coe, J.W.,Czerwinski, R.,Dowty, M.,Knafels, J.D.,Kwon, S.,Leung, L.,Liang, S.,Robinson, R.P.,Telliez, J.B.,Unwalla, R.,Yang, X.,Thorarensen, A.	Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.	J. Med. Chem.	2018	61	10665	10699
6DB3	30423248	JAK3 with Cyanamide CP23	2018-05-02	2018-11-28	Casimiro-Garcia, A.,Trujillo, J.I.,Vajdos, F.,Juba, B.,Banker, M.E.,Aulabaugh, A.,Balbo, P.,Bauman, J.,Chrencik, J.,Coe, J.W.,Czerwinski, R.,Dowty, M.,Knafels, J.D.,Kwon, S.,Leung, L.,Liang, S.,Robinson, R.P.,Telliez, J.B.,Unwalla, R.,Yang, X.,Thorarensen, A.	Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.	J. Med. Chem.	2018	61	10665	10699
6DB4	30423248	JAK3 with Cyanamide CP34	2018-05-02	2018-11-28	Casimiro-Garcia, A.,Trujillo, J.I.,Vajdos, F.,Juba, B.,Banker, M.E.,Aulabaugh, A.,Balbo, P.,Bauman, J.,Chrencik, J.,Coe, J.W.,Czerwinski, R.,Dowty, M.,Knafels, J.D.,Kwon, S.,Leung, L.,Liang, S.,Robinson, R.P.,Telliez, J.B.,Unwalla, R.,Yang, X.,Thorarensen, A.	Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.	J. Med. Chem.	2018	61	10665	10699
6NAO	28934246	Discovery of a high affinity inhibitor of cGAS	2018-12-06	2018-12-19	Hall, J.,Brault, A.,Vincent, F.,Weng, S.,Wang, H.,Dumlao, D.,Aulabaugh, A.,Aivazian, D.,Castro, D.,Chen, M.,Culp, J.,Dower, K.,Gardner, J.,Hawrylik, S.,Golenbock, D.,Hepworth, D.,Horn, M.,Jones, L.,Jones, P.,Latz, E.,Li, J.,Lin, L.L.,Lin, W.,Lin, D.,Lovering, F.,Niljanskul, N.,Nistler, R.,Pierce, B.,Plotnikova, O.,Schmitt, D.,Shanker, S.,Smith, J.,Snyder, W.,Subashi, T.,Trujillo, J.,Tyminski, E.,Wang, G.,Wong, J.,Lefker, B.,Dakin, L.,Leach, K.	Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.	PLoS ONE	2017	12	0	0
6MX0	30655953	Crystal structure of human STING apoprotein (G230A, H232R, R293Q)	2018-10-30	2018-12-19	Siu, T.,Altman, M.D.,Baltus, G.A.,Childers, M.,Ellis, J.M.,Gunaydin, H.,Hatch, H.,Ho, T.,Jewell, J.,Lacey, B.M.,Lesburg, C.A.,Pan, B.S.,Sauvagnat, B.,Schroeder, G.K.,Xu, S.	Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.	ACS Med Chem Lett	2019	10	92	97
6MX3	30655953	Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1	2018-10-30	2018-12-19	Siu, T.,Altman, M.D.,Baltus, G.A.,Childers, M.,Ellis, J.M.,Gunaydin, H.,Hatch, H.,Ho, T.,Jewell, J.,Lacey, B.M.,Lesburg, C.A.,Pan, B.S.,Sauvagnat, B.,Schroeder, G.K.,Xu, S.	Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.	ACS Med Chem Lett	2019	10	92	97
6MXE	30655953	Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18	2018-10-30	2018-12-19	Siu, T.,Altman, M.D.,Baltus, G.A.,Childers, M.,Ellis, J.M.,Gunaydin, H.,Hatch, H.,Ho, T.,Jewell, J.,Lacey, B.M.,Lesburg, C.A.,Pan, B.S.,Sauvagnat, B.,Schroeder, G.K.,Xu, S.	Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.	ACS Med Chem Lett	2019	10	92	97
6MSA	30587449	Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors	2018-10-16	2019-01-09	Geneste, H.,Drescher, K.,Jakob, C.,Laplanche, L.,Ochse, M.,Torrent, M.	Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.	Bioorg. Med. Chem. Lett.	2019	29	406	412
6MSC	30587449	Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors	2018-10-16	2019-01-09	Geneste, H.,Drescher, K.,Jakob, C.,Laplanche, L.,Ochse, M.,Torrent, M.	Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.	Bioorg. Med. Chem. Lett.	2019	29	406	412
6NCJ	30609350	Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors	2018-12-11	2019-01-16	Peese, K.M.,Allard, C.W.,Connolly, T.,Johnson, B.L.,Li, C.,Patel, M.,Sorensen, M.E.,Walker, M.A.,Meanwell, N.A.,McAuliffe, B.,Minassian, B.,Krystal, M.,Parker, D.D.,Lewis, H.A.,Kish, K.,Zhang, P.,Nolte, R.T.,Simmermacher, J.,Jenkins, S.,Cianci, C.,Naidu, B.N.	5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.	J. Med. Chem.	2019	62	1348	1361
6NFG		CYCLIC GMP-AMP SYNTHASE in complex with compound 16 inhibitor: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide	2018-12-20	2019-01-23	Hall, J.	Discovery of a high affinity inhibitor of cGAS	to be published	0	0	0	0
6NFO		CYCLIC GMP-AMP SYNTHASE in complex with compound 20 inhibitor: 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide	2018-12-20	2019-01-23	Hall, J.	Discovery of a high affinity inhibitor of cGAS	to be published	0	0	0	0
6N4I	30661758	Structural basis of Nav1.7 inhibition by a gating-modifier spider toxin	2018-11-19	2019-01-23	Xu, H.,Li, T.,Rohou, A.,Arthur, C.P.,Tzakoniati, F.,Wong, E.,Estevez, A.,Kugel, C.,Franke, Y.,Chen, J.,Ciferri, C.,Hackos, D.H.,Koth, C.M.,Payandeh, J.	Structural Basis of Nav1.7 Inhibition by a Gating-Modifier Spider Toxin.	Cell	2019	176	702	2147483647
6MNY	30655951	Crystal structure of mouse BTK kinase domain in complex with compound 9a	2018-10-03	2019-01-30	Schnute, M.E.,Benoit, S.E.,Buchler, I.P.,Caspers, N.,Grapperhaus, M.L.,Han, S.,Hotchandani, R.,Huang, N.,Hughes, R.O.,Juba, B.M.,Kim, K.H.,Liu, E.,McCarthy, E.,Messing, D.,Miyashiro, J.S.,Mohan, S.,O'Connell, T.N.,Ohren, J.F.,Parikh, M.D.,Schmidt, M.,Selness, S.R.,Springer, J.R.,Thanabal, V.,Trujillo, J.I.,Walker, D.P.,Wan, Z.K.,Withka, J.M.,Wittwer, A.J.,Wood, N.L.,Xing, L.,Zapf, C.W.,Douhan III, J.	Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.	ACS Med Chem Lett	2019	10	80	85
6MDV	30937380	Crystal structure of Streptococcus pyogenes endo-beta-N-acetylglucosaminidase (EndoS2) with high-mannose glycan	2018-09-05	2019-02-06	Klontz, E.H.,Trastoy, B.,Deredge, D.,Fields, J.K.,Li, C.,Orwenyo, J.,Marina, A.,Beadenkopf, R.,Gunther, S.,Flores, J.,Wintrode, P.L.,Wang, L.X.,Guerin, M.E.,Sundberg, E.J.	Molecular Basis of Broad SpectrumN-Glycan Specificity and Processing of Therapeutic IgG Monoclonal Antibodies by Endoglycosidase S2.	ACS Cent Sci	2019	5	524	538
5QJ2	30613322	CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE	2018-09-26	2019-02-06	Wurtz, N.R.,Viet, A.,Shaw, S.A.,Dilger, A.,Valente, M.N.,Khan, J.A.,Jusuf, S.,Narayanan, R.,Fernando, G.,Lo, F.,Liu, X.,Locke, G.A.,Kopcho, L.,Abell, L.M.,Sleph, P.,Basso, M.,Zhao, L.,Wexler, R.R.,Duclos, F.,Kick, E.K.	Potent Triazolopyridine Myeloperoxidase Inhibitors.	ACS Med Chem Lett	2018	9	1175	1180
5QJ3	30613322	CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE	2018-09-26	2019-02-06	Wurtz, N.R.,Viet, A.,Shaw, S.A.,Dilger, A.,Valente, M.N.,Khan, J.A.,Jusuf, S.,Narayanan, R.,Fernando, G.,Lo, F.,Liu, X.,Locke, G.A.,Kopcho, L.,Abell, L.M.,Sleph, P.,Basso, M.,Zhao, L.,Wexler, R.R.,Duclos, F.,Kick, E.K.	Potent Triazolopyridine Myeloperoxidase Inhibitors.	ACS Med Chem Lett	2018	9	1175	1180
6MD7	30688459	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrimidinone 7	2018-09-04	2019-02-13	Sarver, P.,Acker, M.,Bagdanoff, J.T.,Chen, Z.,Chen, Y.N.,Chan, H.,Firestone, B.,Fodor, M.,Fortanet, J.,Hao, H.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, G.,Liu, S.,Liu, C.,McNeill, E.,Mohseni, M.,Sendzik, M.,Stams, T.,Spence, S.,Tamez, V.,Tichkule, R.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,Yu, B.,LaMarche, M.J.	6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.	J. Med. Chem.	2019	62	1793	1802
6MD9	30688462	NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR Isoxazolo-pyridinone 3	2018-09-04	2019-02-13	Bagdanoff, J.T.,Chen, Z.,Acker, M.,Chen, Y.N.,Chan, H.,Dore, M.,Firestone, B.,Fodor, M.,Fortanet, J.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, S.,Mohseni, M.,Ntaganda, R.,Sarver, P.,Smith, T.,Sendzik, M.,Stams, T.,Spence, S.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,LaMarche, M.J.	Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.	J. Med. Chem.	2019	62	1781	1792
6MDA	30688462	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyridine 4	2018-09-04	2019-02-13	Bagdanoff, J.T.,Chen, Z.,Acker, M.,Chen, Y.N.,Chan, H.,Dore, M.,Firestone, B.,Fodor, M.,Fortanet, J.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, S.,Mohseni, M.,Ntaganda, R.,Sarver, P.,Smith, T.,Sendzik, M.,Stams, T.,Spence, S.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,LaMarche, M.J.	Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.	J. Med. Chem.	2019	62	1781	1792
6MDB	30688459	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 5	2018-09-04	2019-02-13	Sarver, P.,Acker, M.,Bagdanoff, J.T.,Chen, Z.,Chen, Y.N.,Chan, H.,Firestone, B.,Fodor, M.,Fortanet, J.,Hao, H.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, G.,Liu, S.,Liu, C.,McNeill, E.,Mohseni, M.,Sendzik, M.,Stams, T.,Spence, S.,Tamez, V.,Tichkule, R.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,Yu, B.,LaMarche, M.J.	6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors.	J. Med. Chem.	2019	62	1793	1802
6MDC	30688462	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389	2018-09-04	2019-02-13	Bagdanoff, J.T.,Chen, Z.,Acker, M.,Chen, Y.N.,Chan, H.,Dore, M.,Firestone, B.,Fodor, M.,Fortanet, J.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, S.,Mohseni, M.,Ntaganda, R.,Sarver, P.,Smith, T.,Sendzik, M.,Stams, T.,Spence, S.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,LaMarche, M.J.	Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.	J. Med. Chem.	2019	62	1781	1792
6MDD	30688462	Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-pyridine 24	2018-09-04	2019-02-13	Bagdanoff, J.T.,Chen, Z.,Acker, M.,Chen, Y.N.,Chan, H.,Dore, M.,Firestone, B.,Fodor, M.,Fortanet, J.,Hentemann, M.,Kato, M.,Koenig, R.,LaBonte, L.R.,Liu, S.,Mohseni, M.,Ntaganda, R.,Sarver, P.,Smith, T.,Sendzik, M.,Stams, T.,Spence, S.,Towler, C.,Wang, H.,Wang, P.,Williams, S.L.,LaMarche, M.J.	Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.	J. Med. Chem.	2019	62	1781	1792
6CDT	30258533	Structure of Human Anaplastic Lymphoma Kinase Domain	2018-02-09	2019-02-20	Johnson, T.W.,Bolanos, B.,Brooun, A.,Gallego, R.A.,Gehlhaar, D.,Jalaie, M.,McTigue, M.,Timofeevski, S.	Reviving B-Factors: Activating ALK Mutations Increase Protein Dynamics of the Unphosphorylated Kinase.	ACS Med Chem Lett	2018	9	872	877
6O5L		Crystal structure of PprA filament from Deinococcus peraridilitoris	2019-03-04	2019-03-13	Szabla, R.,Czerwinski, M.,Junop, M.S.	Crystal structure of PprA filament from Deinococcus peraridilitoris	To Be Published	0	0	0	0
6O98	30891142	Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor	2019-03-13	2019-03-20	Duan, J.J.,Lu, Z.,Jiang, B.,Stachura, S.,Weigelt, C.A.,Sack, J.S.,Khan, J.,Ruzanov, M.,Galella, M.A.,Wu, D.R.,Yarde, M.,Shen, D.R.,Shuster, D.J.,Borowski, V.,Xie, J.H.,Zhang, L.,Vanteru, S.,Gupta, A.K.,Mathur, A.,Zhao, Q.,Foster, W.,Salter-Cid, L.M.,Carter, P.H.,Dhar, T.G.M.	Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.	ACS Med Chem Lett	2019	10	367	373
6NKL	30936373	2.2 A resolution structure of VapBC-1 from nontypeable Haemophilus influenzae	2019-01-07	2019-04-10	Molinaro, A.L.,Kashipathy, M.M.,Lovell, S.,Battaile, K.P.,Coussens, N.P.,Shen, M.,Daines, D.A.	Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection.	J.Bacteriol.	2019	201	0	0
6CYG		Hsp90-alpha N-domain bound to NEOCA	2018-04-05	2019-04-10	Huck, J.D.,Gewirth, D.T.	Hsp90-alpha N-domain bound to NEOCA	To Be Published	0	0	0	0
6CYH		Hsp90-alpha N-domain bound to NEACA	2018-04-05	2019-04-10	Huck, J.D.,Gewirth, D.T.	Hsp90-alpha N-domain bound to NEACA	To Be Published	0	0	0	0
6NCN	30933499	Fragment-based Discovery of an apoE4 Stabilizer	2018-12-11	2019-04-17	Petros, A.M.,Korepanova, A.,Jakob, C.G.,Qiu, W.,Panchal, S.C.,Wang, J.,Dietrich, J.D.,Brewer, J.T.,Pohlki, F.,Kling, A.,Wilcox, K.,Lakics, V.,Bahnassawy, L.,Reinhardt, P.,Partha, S.K.,Bodelle, P.M.,Lake, M.,Charych, E.I.,Stoll, V.S.,Sun, C.,Mohler, E.G.	Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.	J.Med.Chem.	2019	62	4120	4130
6NCO	30933499	Fragment-based Discovery of an apoE4 Stabilizer	2018-12-11	2019-04-17	Petros, A.M.,Korepanova, A.,Jakob, C.G.,Qiu, W.,Panchal, S.C.,Wang, J.,Dietrich, J.D.,Brewer, J.T.,Pohlki, F.,Kling, A.,Wilcox, K.,Lakics, V.,Bahnassawy, L.,Reinhardt, P.,Partha, S.K.,Bodelle, P.M.,Lake, M.,Charych, E.I.,Stoll, V.S.,Sun, C.,Mohler, E.G.	Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.	J.Med.Chem.	2019	62	4120	4130
6NFY	31018963	Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state.	2018-12-21	2019-05-01	Johnson, E.,McTigue, M.,Gallego, R.A.,Johnson, T.W.,Timofeevski, S.,Maestre, M.,Fisher, T.S.,Kania, R.,Sawasdikosol, S.,Burakoff, S.,Cronin, C.N.	Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.	J.Biol.Chem.	2019	294	9029	9036
6NG0	31018963	Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state.	2018-12-21	2019-05-01	Johnson, E.,McTigue, M.,Gallego, R.A.,Johnson, T.W.,Timofeevski, S.,Maestre, M.,Fisher, T.S.,Kania, R.,Sawasdikosol, S.,Burakoff, S.,Cronin, C.N.	Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.	J.Biol.Chem.	2019	294	9029	9036
6NFZ	31018963	Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state.	2018-12-21	2019-05-01	Johnson, E.,McTigue, M.,Gallego, R.A.,Johnson, T.W.,Timofeevski, S.,Maestre, M.,Fisher, T.S.,Kania, R.,Sawasdikosol, S.,Burakoff, S.,Cronin, C.N.	Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.	J.Biol.Chem.	2019	294	9029	9036
6MUM	30986068	Murine PI3K delta kinsae domain - cpd 3	2018-10-23	2019-05-01	Methot, J.L.,Zhou, H.,Kattar, S.D.,McGowan, M.A.,Wilson, K.,Garcia, Y.,Deng, Y.,Altman, M.,Fradera, X.,Lesburg, C.,Fischmann, T.,Li, C.,Alves, S.,Shah, S.,Fernandez, R.,Goldenblatt, P.,Hill, A.,Shaffer, L.,Chen, D.,Tong, V.,McLeod, R.L.,Yu, H.,Bass, A.,Kemper, R.,Gatto, N.T.,LaFranco-Scheuch, L.,Trotter, B.W.,Guzi, T.,Katz, J.D.	Structure Overhaul Affords a Potent Purine PI3K delta Inhibitor with Improved Tolerability.	J.Med.Chem.	2019	62	4370	4382
6NLN	31038945	1.60 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 16)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLL	31038945	1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLK	31038945	1.85 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 13)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLM	31038945	1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 15)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLJ	31038945	1.65 A resolution structure of Apo BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 12)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLI	31038945	1.90 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 11)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLG	31038945	1.50 A resolution structure of BfrB (C89S/K96C) from Pseudomonas aeruginosa in complex with a small molecule fragment (analog 1)	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6NLF	31038945	1.45 A resolution structure of apo BfrB from Pseudomonas aeruginosa	2019-01-08	2019-05-08	Punchi Hewage, A.N.D.,Yao, H.,Nammalwar, B.,Gnanasekaran, K.K.,Lovell, S.,Bunce, R.A.,Eshelman, K.,Phaniraj, S.M.,Lee, M.M.,Peterson, B.R.,Battaile, K.P.,Reitz, A.B.,Rivera, M.	Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.	J.Am.Chem.Soc.	2019	141	8171	8184
6OB0	31072929	Compound 2 bound structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in HEK293-F cells	2019-03-19	2019-05-08	Arora, R.,Nimonkar, A.V.,Baird, D.,Wang, C.,Chiu, C.H.,Horton, P.A.,Hanrahan, S.,Cubbon, R.,Weldon, S.,Tschantz, W.R.,Mueller, S.,Brunner, R.,Lehr, P.,Meier, P.,Ottl, J.,Voznesensky, A.,Pandey, P.,Smith, T.M.,Stojanovic, A.,Flyer, A.,Benson, T.E.,Romanowski, M.J.,Trauger, J.W.	Structure of lipoprotein lipase in complex with GPIHBP1.	Proc.Natl.Acad.Sci.USA	2019	116	10360	10365
6OAZ	31072929	Apo Structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in HEK293-F cells	2019-03-19	2019-05-08	Arora, R.,Nimonkar, A.V.,Baird, D.,Wang, C.,Chiu, C.H.,Horton, P.A.,Hanrahan, S.,Cubbon, R.,Weldon, S.,Tschantz, W.R.,Mueller, S.,Brunner, R.,Lehr, P.,Meier, P.,Ottl, J.,Voznesensky, A.,Pandey, P.,Smith, T.M.,Stojanovic, A.,Flyer, A.,Benson, T.E.,Romanowski, M.J.,Trauger, J.W.	Structure of lipoprotein lipase in complex with GPIHBP1.	Proc.Natl.Acad.Sci.USA	2019	116	10360	10365
6OAU	31072929	Apo Structure of WT Lipoprotein Lipase in Complex with GPIHBP1 Mutant N78D N82D produced in GnTI-deficient HEK293-F cells	2019-03-18	2019-05-08	Arora, R.,Nimonkar, A.V.,Baird, D.,Wang, C.,Chiu, C.H.,Horton, P.A.,Hanrahan, S.,Cubbon, R.,Weldon, S.,Tschantz, W.R.,Mueller, S.,Brunner, R.,Lehr, P.,Meier, P.,Ottl, J.,Voznesensky, A.,Pandey, P.,Smith, T.M.,Stojanovic, A.,Flyer, A.,Benson, T.E.,Romanowski, M.J.,Trauger, J.W.	Structure of lipoprotein lipase in complex with GPIHBP1.	Proc.Natl.Acad.Sci.USA	2019	116	10360	10365
6NAD	31010722	Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt	2018-12-05	2019-05-08	Tanis, V.M.,Venkatesan, H.,Cummings, M.D.,Albers, M.,Kent Barbay, J.,Herman, K.,Kummer, D.A.,Milligan, C.,Nelen, M.I.,Nishimura, R.,Schlueter, T.,Scott, B.,Spurlino, J.,Wolin, R.,Woods, C.,Xue, X.,Edwards, J.P.,Fourie, A.M.,Leonard, K.	3-Substituted Quinolines as ROR gamma t Inverse Agonists.	Bioorg.Med.Chem.Lett.	2019	29	1463	1470
6DE6		2.1 A resolution structure of histamine dehydrogenase from Rhizobium sp. 4-9	2018-05-11	2019-05-15	Goyal, P.,Lovell, S.,Richter, M.	Structure of histamine dehydrogenase	To be published	0	0	0	0
6OW7	31160176	X-ray Structure of Polypeptide Deformylase with a Piperazic Acid	2019-05-09	2019-06-26	Spletstoser, J.T.,Dreabit, J.,Knox, A.N.,Benowitz, A.,Campobasso, N.,Ward, P.,Cui, G.,Lewandowski, T.,McCloskey, L.,Aubart, K.M.	Discovery of piperazic acid peptide deformylase inhibitors with in vivo activity for respiratory tract and skin infections.	Bioorg.Med.Chem.Lett.	2019	29	2410	2414
6OW2	31160176	X-ray Structure of Polypeptide Deformylase	2019-05-09	2019-06-26	Spletstoser, J.T.,Dreabit, J.,Knox, A.N.,Benowitz, A.,Campobasso, N.,Ward, P.,Cui, G.,Lewandowski, T.,McCloskey, L.,Aubart, K.M.	Discovery of piperazic acid peptide deformylase inhibitors with in vivo activity for respiratory tract and skin infections.	Bioorg.Med.Chem.Lett.	2019	29	2410	2414
6P9E	31235749	Crystal structure of IL-36gamma complexed to A-552	2019-06-10	2019-06-26	Todorovic, V.,Su, Z.,Putman, C.B.,Kakavas, S.J.,Salte, K.M.,McDonald, H.A.,Wetter, J.B.,Paulsboe, S.E.,Sun, Q.,Gerstein, C.E.,Medina, L.,Sielaff, B.,Sadhukhan, R.,Stockmann, H.,Richardson, P.L.,Qiu, W.,Argiriadi, M.A.,Henry, R.F.,Herold, J.M.,Shotwell, J.B.,McGaraughty, S.P.,Honore, P.,Gopalakrishnan, S.M.,Sun, C.C.,Scott, V.E.	Small Molecule IL-36 gamma Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis.	Sci Rep	2019	9	9089	9089
6OLX	31141217	Hsp90-alpha S52A bound to PU-11-trans	2019-04-17	2019-07-03	Huck, J.D.,Que, N.L.S.,Sharma, S.,Taldone, T.,Chiosis, G.,Gewirth, D.T.	Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.	Proteins	2019	0	0	0
6NO0		ADP bound to ATP-grasp fold of Blastocystis hominis succinyl-CoA synthetase	2019-01-15	2019-07-17	Huang, J.,Nguyen, V.H.,Hamblin, K.A.,Maytum, R.,van der Glezen, M.,Fraser, M.E.	ATP-specificity of succinyl-CoA synthetase from Blastocystis hominis	Acta Crystallogr.,Sect.D	2019	75	647	659
6NO5		ADP bound to K46bE&K114bD mutant ATP-grasp fold of Blastocystis hominis succinyl-CoA synthetase	2019-01-15	2019-07-17	Huang, J.,Nguyen, V.H.,Hamblin, K.A.,Maytum, R.,van der Glezen, M.,Fraser, M.E.	ATP-specificity of succinyl-CoA synthetase from Blastocystis hominis	Acta Crystallogr.,Sect.D	2019	75	647	659
6NO6		K46bE&K114bD mutant ATP-grasp fold of Blastocystis hominis succinyl-CoA synthetase	2019-01-15	2019-07-17	Huang, J.,Nguyen, V.H.,Hamblin, K.A.,Maytum, R.,van der Glezen, M.,Fraser, M.E.	ATP-specificity of succinyl-CoA synthetase from Blastocystis hominis	Acta Crystallogr.,Sect.D	2019	75	647	659
6OKO		Crystal structure of mRIPK3 complexed with N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide	2019-04-14	2019-07-17	Hart, A.C.,Abell, L.,Guo, J.,Mertzman, M.E.,Padmanabha, R.,Macor, J.E.,Chaudhry, C.,Lu, H.,O'Malley, K.,Shaw, P.J.,Weigelt, C.,Pokross, M.E.,Kish, K.,Kim, K.S.,Cornelius, L.,Douglas, A.E.,Calambur, D.,Zhang, P.,Carpenter, B.,Pitts, W.J.	Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage	Acs Med.Chem.Lett.	2019	0	0	0
6MV1	31282472	2.15A resolution structure of the CS-b5R domains of human Ncb5or (NAD+ form)	2018-10-24	2019-07-17	Benson, D.R.,Lovell, S.,Mehzabeen, N.,Galeva, N.,Cooper, A.,Gao, P.,Battaile, K.P.,Zhu, H.	Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring.	Acta Crystallogr D Struct Biol	2019	75	628	638
6MV2	31282472	2.05A resolution structure of the CS-b5R domains of human Ncb5or (NADP+ form)	2018-10-24	2019-07-17	Benson, D.R.,Lovell, S.,Mehzabeen, N.,Galeva, N.,Cooper, A.,Gao, P.,Battaile, K.P.,Zhu, H.	Crystal structures of the naturally fused CS and cytochrome b5reductase (b5R) domains of Ncb5or reveal an expanded CS fold, extensive CS-b5R interactions and productive binding of the NAD(P)+nicotinamide ring.	Acta Crystallogr D Struct Biol	2019	75	628	638
6NZE	31314518	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE	2019-02-13	2019-07-24	Moslin, R.,Zhang, Y.,Wrobleski, S.T.,Lin, S.,Mertzman, M.,Spergel, S.,Tokarski, J.S.,Strnad, J.,Gillooly, K.,McIntyre, K.W.,Zupa-Fernandez, A.,Cheng, L.,Sun, H.,Chaudhry, C.,Huang, C.,D'Arienzo, C.,Heimrich, E.,Yang, X.,Muckelbauer, J.K.,Chang, C.,Tredup, J.,Mulligan, D.,Xie, D.,Aranibar, N.,Chiney, M.,Burke, J.R.,Lombardo, L.,Carter, P.H.,Weinstein, D.S.	Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).	J.Med.Chem.	2019	0	0	0
6NZF	31314518	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE	2019-02-13	2019-07-24	Moslin, R.,Zhang, Y.,Wrobleski, S.T.,Lin, S.,Mertzman, M.,Spergel, S.,Tokarski, J.S.,Strnad, J.,Gillooly, K.,McIntyre, K.W.,Zupa-Fernandez, A.,Cheng, L.,Sun, H.,Chaudhry, C.,Huang, C.,D'Arienzo, C.,Heimrich, E.,Yang, X.,Muckelbauer, J.K.,Chang, C.,Tredup, J.,Mulligan, D.,Xie, D.,Aranibar, N.,Chiney, M.,Burke, J.R.,Lombardo, L.,Carter, P.H.,Weinstein, D.S.	Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).	J.Med.Chem.	2019	0	0	0
6NZH	31314518	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide	2019-02-13	2019-07-24	Moslin, R.,Zhang, Y.,Wrobleski, S.T.,Lin, S.,Mertzman, M.,Spergel, S.,Tokarski, J.S.,Strnad, J.,Gillooly, K.,McIntyre, K.W.,Zupa-Fernandez, A.,Cheng, L.,Sun, H.,Chaudhry, C.,Huang, C.,D'Arienzo, C.,Heimrich, E.,Yang, X.,Muckelbauer, J.K.,Chang, C.,Tredup, J.,Mulligan, D.,Xie, D.,Aranibar, N.,Chiney, M.,Burke, J.R.,Lombardo, L.,Carter, P.H.,Weinstein, D.S.	Identification of N-Methyl Nicotinamide and N-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).	J.Med.Chem.	2019	0	0	0
6OEY	31407832	Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole	2019-03-28	2019-07-31	De Gasparo, R.,Halgas, O.,Harangozo, D.,Kaiser, M.,Pai, E.F.,Krauth-Siegel, R.L.,Diederich, F.	Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase.	Chemistry	2019	0	0	0
6OEX	31407832	Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine	2019-03-28	2019-07-31	De Gasparo, R.,Halgas, O.,Harangozo, D.,Kaiser, M.,Pai, E.F.,Krauth-Siegel, R.L.,Diederich, F.	Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase.	Chemistry	2019	0	0	0
6E6J		BRD2_Bromodomain2 complex with inhibitor 744	2018-07-25	2019-07-31	Longenecker, K.L.,Park, C.H.,Bigelow, L.	Selective Inhibition of the Second Bromodomain of BET Family Maintains Anti-Tumor Efficacy and Improves Tolerability	To Be Published	0	0	0	0
6NZP	31318208	CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE	2019-02-14	2019-07-31	Wrobleski, S.T.,Moslin, R.,Lin, S.,Zhang, Y.,Spergel, S.,Kempson, J.,Tokarski, J.S.,Strnad, J.,Zupa-Fernandez, A.,Cheng, L.,Shuster, D.,Gillooly, K.,Yang, X.,Heimrich, E.,McIntyre, K.W.,Chaudhry, C.,Khan, J.,Ruzanov, M.,Tredup, J.,Mulligan, D.,Xie, D.,Sun, H.,Huang, C.,D'Arienzo, C.,Aranibar, N.,Chiney, M.,Chimalakonda, A.,Pitts, W.J.,Lombardo, L.,Carter, P.H.,Burke, J.R.,Weinstein, D.S.	Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.	J.Med.Chem.	2019	0	0	0
6PD1		PntC-AEPT: fusion protein of phosphonate-specific cytidylyltransferase and 2-aminoethylphosphonate (AEP) transaminase from Treponema denticola	2019-06-18	2019-08-07	Rice, K.,Batul, K.,Whiteside, J.,Kelso, J.,Papinski, M.,Schmidt, E.,Pratasouskaya, A.,Wang, D.,Sullivan, R.,Bartlett, C.,Weadge, J.T.,Van der Kamp, M.W.,Moreno-Hagelsieb, G.,Suits, M.D.L.,Horsman, G.P.	The predominance of nucleotidyl activation in bacterial phosphonate biosynthesis	To Be Published	0	0	0	0
6PE7	31382872	Crystal Structure of ABBV-323 FAB	2019-06-20	2019-08-14	Argiriadi, M.A.,Benatuil, L.,Dubrovska, I.,Egan, D.A.,Gao, L.,Greischar, A.,Hardman, J.,Harlan, J.,Iyer, R.B.,Judge, R.A.,Lake, M.,Perron, D.C.,Sadhukhan, R.,Sielaff, B.,Sousa, S.,Wang, R.,McRae, B.L.	CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches.	BMC Mol Cell Biol	2019	20	29	29
6PE8	31382872	Crystal structure of CD40/ABBV-323 FAB complex	2019-06-20	2019-08-14	Argiriadi, M.A.,Benatuil, L.,Dubrovska, I.,Egan, D.A.,Gao, L.,Greischar, A.,Hardman, J.,Harlan, J.,Iyer, R.B.,Judge, R.A.,Lake, M.,Perron, D.C.,Sadhukhan, R.,Sielaff, B.,Sousa, S.,Wang, R.,McRae, B.L.	CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches.	BMC Mol Cell Biol	2019	20	29	29
6PE9	31382872	Crystal Structure of CD40 complexed to FAB516	2019-06-20	2019-08-14	Argiriadi, M.A.,Benatuil, L.,Dubrovska, I.,Egan, D.A.,Gao, L.,Greischar, A.,Hardman, J.,Harlan, J.,Iyer, R.B.,Judge, R.A.,Lake, M.,Perron, D.C.,Sadhukhan, R.,Sielaff, B.,Sousa, S.,Wang, R.,McRae, B.L.	CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches.	BMC Mol Cell Biol	2019	20	29	29
6P84	31402665	E.coli LpxD in complex with compound 2o	2019-06-06	2019-08-28	Ma, X.,Prathapam, R.,Wartchow, C.,Chie Leon, B.,Ho, C.M.,de Vicente, J.,Han, W.,Li, M.,Lu, Y.,Ramurthy, S.,Shia, S.,Steffek, M.,Uehara, T.	Structural and biological basis of small molecule inhibition of Escherichia coli LpxD acyltransferase essential for lipopolysaccharide biosynthesis.	Acs Infect Dis.	2019	0	0	0
6P86	31402665	E.coli LpxD in complex with compound 4.1	2019-06-06	2019-08-28	Ma, X.,Prathapam, R.,Wartchow, C.,Chie Leon, B.,Ho, C.M.,de Vicente, J.,Han, W.,Li, M.,Lu, Y.,Ramurthy, S.,Shia, S.,Steffek, M.,Uehara, T.	Structural and biological basis of small molecule inhibition of Escherichia coli LpxD acyltransferase essential for lipopolysaccharide biosynthesis.	Acs Infect Dis.	2019	0	0	0